60159989 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 8 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 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 25 26 26 26 27 27 28 28 29 11 18 11 8 9 12 22 25 6 7 10 11 8 30 31 9 32 33 34 35 36 37 13 38 39 14 40 41 15 16 17 19 20 42 21 43 22 24 26 45 46 25 44 23 47 23 48 27 49 28 50 51 52 53 54 29 55 29 56 57 1 1 2 1 1 1 1 2 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 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 7.2641 8.7641 5.5321 4.666 7.2641 7.2641 6.3981 6.3981 5.5321 8.2641 7.7641 4.666 8.7641 4.666 8.2641 9.7641 3.8 7.7641 5.5321 8.7641 10.2641 3.8 9.7641 2.9061 5.5321 7.2641 2.9061 2 2 7.4762 7.8747 6.7966 5.9996 5.9996 6.7966 5.32 4.9215 8.8467 8.1564 4.454 4.0555 7.6441 10.0741 6.069 8.2391 8.2391 8.4541 10.8841 10.0741 2.9132 6.069 7.801 6.9541 6.7272 2.9132 1.4643 1.4643 2.2673 1.4013 -0.4647 -3.9647 0.5353 -0.4647 1.0353 -0.9647 0.5353 0.5353 1.4013 -0.9647 -0.3307 -1.9647 -1.1968 -0.3307 -2.4647 3.1334 -2.4647 -2.0628 -1.1968 -3.4647 -2.0628 -1.9301 -3.4647 3.9994 -3.9994 -2.4439 -3.4855 -1.0473 -0.3571 1.5102 1.5102 -1.4397 -1.4397 1.1179 0.4276 0.7473 1.1459 -0.3821 -1.0724 -1.1968 0.2062 -2.1547 2.7348 3.5319 -2.5997 -1.1968 -2.5997 -1.3101 -3.7747 4.3094 4.5363 3.6894 -4.6193 -2.1318 -3.7976 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 13 13 14 14 15 16 17 17 19 20 21 22 24 27 28 22 25 15 16 17 19 20 21 22 24 25 23 23 27 28 29 29 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 523 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C7881000000000000B1F400001E00000000000E08E19E063EC8F3081400A80334F74C0082802031022008D8213864980820F2C09191862008648000C8C807BCC8E08F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-benzyl-1-(4-quinolylmethyl)piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(phenylmethyl)-1-(4-quinolinylmethyl)-4-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-benzyl-1-(quinolin-4-ylmethyl)piperidine-4-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-benzyl-1-(quinolin-4-ylmethyl)piperidine-4-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(phenylmethyl)-1-(quinolin-4-ylmethyl)piperidine-4-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-benzyl-1-(4-quinolylmethyl)isonipecotic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H28N2O2/c1-2-29-24(28)25(18-20-8-4-3-5-9-20)13-16-27(17-14-25)19-21-12-15-26-23-11-7-6-10-22(21)23/h3-12,15H,2,13-14,16-19H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WFGZBJLAXPVQOG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.215078140 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H28N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1(CCN(CC1)CC2=CC=NC3=CC=CC=C23)CC4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1(CCN(CC1)CC2=CC=NC3=CC=CC=C23)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 42.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.215078140 29 0 0 0 0 0 0 0 1 -1