133866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 13 6 8 10 5 12 13 5 6 9 29 7 30 31 32 8 33 34 35 36 14 37 38 11 39 40 16 41 42 17 18 15 19 43 20 44 45 23 24 21 46 22 47 48 49 50 51 52 25 53 25 54 26 55 27 56 57 28 58 28 59 60 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 4 5 9 6 29 2 1 5 3 4 7 30 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 3.732 5.4641 5.4641 4.5981 5.4641 4.5981 6.3301 6.3301 3.732 5.4641 4.5981 6.3301 4.5981 2.866 4.5981 4.5981 7.1962 6.3301 2 3.732 8.0622 7.1962 5.4641 3.732 8.0622 5.4641 3.732 4.5981 4.5981 6.001 3.9875 4.386 6.9407 6.5422 6.5422 6.9407 4.1306 3.3335 5.6762 6.0747 4.386 3.9875 2.866 5.2087 4.8101 7.1962 5.7932 2 1.4631 4.042 3.1951 3.422 8.5991 7.1962 6.001 3.1951 8.5991 6.001 3.1951 4.5981 2.75 -0.25 2.75 1.25 1.75 0.25 1.25 0.25 1.75 -1.25 -1.75 3.25 3.25 1.25 4.25 -2.75 2.75 4.25 1.75 4.75 3.25 4.75 -3.25 -3.25 4.25 -4.25 -4.25 -4.75 1.87 2.06 0.3577 -0.3326 1.1423 1.8326 -0.3326 0.3577 2.225 2.225 -1.8326 -1.1423 -1.1674 -1.8577 0.63 4.1423 4.8326 2.13 4.56 2.37 1.44 5.2869 5.06 4.2131 2.94 5.37 -2.94 -2.94 4.56 -4.56 -4.56 -5.37 6 6 8 8 8 8 8 8 8 8 8 8 8 8 4 5 12 12 16 16 17 18 21 22 23 24 26 27 9 3 17 18 23 24 21 22 25 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 479 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B20000000000000000000000000000000000000003C6080000000000000014000001E00000000000D28C1980432C083000000880225525000820000210200088801086488082022C0D191842008608600C8C8071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,4R)-3-allyl-1-(2-phenylethyl)-4-piperidyl]-N-phenyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-phenyl-N-[(3S,4R)-1-(2-phenylethyl)-3-prop-2-enyl-4-piperidinyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-phenyl-<I>N</I>-[(3<I>S</I>,4<I>R</I>)-1-(2-phenylethyl)-3-prop-2-enylpiperidin-4-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-phenyl-N-[(3S,4R)-1-(2-phenylethyl)-3-prop-2-enylpiperidin-4-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-phenyl-N-[(3S,4R)-1-(2-phenylethyl)-3-prop-2-enyl-piperidin-4-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,4R)-3-allyl-1-phenethyl-4-piperidyl]-N-phenyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3/t22-,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BZXKQFFMDLTPJL-LADGPHEKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.251463648 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H32N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N(C1CCN(CC1CC=C)CCC2=CC=CC=C2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N([C@@H]1CCN(C[C@@H]1CC=C)CCC2=CC=CC=C2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.251463648 28 2 2 0 0 0 0 0 1 -1