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

• ChemBase编号: 402119
• 分子式: C33H39N3O5
• 平均质量: 557.67986
• 单一同位素质量: 557.28897136
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2ccc(cc2)OC)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CN(Cc2ccc(c(c2)OC)OC)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C33H39N3O5/c1-39-29-12-7-22(8-13-29)18-34-32(37)26-16-27(33(38)35-28-11-10-24-5-4-6-25(24)17-28)21-36(20-26)19-23-9-14-30(40-2)31(15-23)41-3/h7-15,17,26-27H,4-6,16,18-21H2,1-3H3,(H,34,37)(H,35,38)/t26-,27+/m0/s1
• InChIKey: VCTAZFCTKXOUEH-RRPNLBNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.209297
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6818451
• LogD (pH = 7.4): 3.4140272
• Log P: 4.632493
• 摩尔折射率: 160.7941 cm^3
• 极化性: 61.481808 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.75
• LOG S: -4.94
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7