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

• ChemBase编号: 775954
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2c(OC)cccc2)CN(C1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C31H35N3O3/c1-37-29-13-6-5-10-25(29)18-32-30(35)26-16-27(21-34(20-26)19-22-8-3-2-4-9-22)31(36)33-28-15-14-23-11-7-12-24(23)17-28/h2-6,8-10,13-15,17,26-27H,7,11-12,16,18-21H2,1H3,(H,32,35)(H,33,36)/t26-,27+/m0/s1
• InChIKey: QBJVBNQHGUKDIL-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-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-methoxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.2494955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6681536
• LogD (pH = 7.4): 3.171175
• Log P: 4.9478354
• 摩尔折射率: 147.8677 cm^3
• 极化性: 56.45575 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.09
• LOG S: -5.82
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7