6603988 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 8 8 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 12 46 25 54 7 8 9 5 6 10 26 7 27 28 8 29 30 31 32 33 34 11 35 36 13 37 38 12 14 39 15 40 16 17 41 42 43 18 19 20 44 21 45 23 47 24 48 22 49 22 50 51 25 52 25 53 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 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 11 9 12 14 39 1 1 12 1 11 15 40 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 2 2.866 4.5981 6.3301 6.3301 5.4641 5.4641 4.5981 3.732 7.1962 3.732 2.866 7.1962 4.5981 2.866 6.3301 8.0622 3.732 2 6.3301 8.0622 7.1962 3.732 2 2.866 6.8671 6.5422 6.9407 5.8626 5.0656 5.0656 5.8626 4.386 3.9875 3.52 3.1215 7.4082 7.8067 3.732 2.866 4.2881 5.135 4.9081 5.7932 8.5991 2 4.269 1.4631 5.7932 8.5991 7.1962 4.269 1.4631 2.3291 -0.595 -5.095 0.905 1.905 0.905 2.405 0.405 1.905 0.405 2.405 -0.595 -1.095 3.405 -1.095 -2.095 3.905 3.905 -2.595 -2.595 4.905 4.905 5.405 -3.595 -3.595 -4.095 1.595 0.3224 1.0127 2.88 2.88 -0.0699 -0.0699 2.4876 1.7973 0.9876 0.2973 1.8224 2.5127 -1.215 -0.475 -1.6319 -1.405 -0.5581 3.595 3.595 0.025 -2.285 -2.285 5.215 5.215 6.025 -3.905 -3.905 -5.405 6 5 8 8 8 8 8 8 8 8 8 8 8 8 11 12 13 13 15 15 16 17 18 19 20 21 23 24 14 1 16 17 18 19 20 21 23 24 22 22 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 366 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000000000000000000000000000000000000003C6080000000000000014000001E00000800000D14E198063206830002008002204200000200002020000888000E088808362282911284700026C01188980790E0E40E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1S,2S)-3-(4-benzyl-1-piperidyl)-1-hydroxy-2-methyl-propyl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1S,2S)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1<I>S</I>,2<I>S</I>)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1S,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1S,2S)-2-methyl-1-oxidanyl-3-[4-(phenylmethyl)piperidin-1-yl]propyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1S,2S)-3-(4-benzylpiperidino)-1-hydroxy-2-methyl-propyl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WVZSEUPGUDIELE-JTSKRJEESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.219829168 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H29NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@@H](C3=CC=C(C=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 43.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.219829168 25 2 2 0 0 0 0 0 1 -1