(3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(3,4-dimethoxyphenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 627816
• 分子式: C32H37N3O4
• 平均质量: 527.65388
• 单一同位素质量: 527.27840668
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CN(C1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C32H37N3O4/c1-38-29-14-11-23(15-30(29)39-2)18-33-31(36)26-16-27(21-35(20-26)19-22-7-4-3-5-8-22)32(37)34-28-13-12-24-9-6-10-25(24)17-28/h3-5,7-8,11-15,17,26-27H,6,9-10,16,18-21H2,1-2H3,(H,33,36)(H,34,37)/t26-,27+/m0/s1
• InChIKey: PWNYDWWVESZTAR-RRPNLBNLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(3,4-dimethoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(3,4-dimethoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-N'-(3,4-dimethoxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.240775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4988619
• LogD (pH = 7.4): 2.9848676
• Log P: 4.790164
• 摩尔折射率: 154.3309 cm^3
• 极化性: 58.9667 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.83
• LOG S: -5.47
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7