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

• ChemBase编号: 817309
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CN(C1)CC(C)C
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2CN(CC(C)C)C[C@@H](C2)C(=O)Nc2ccc3c(c2)CCC3)ccc1OC
• InChI: InChI=1S/C29H39N3O4/c1-19(2)16-32-17-23(28(33)30-15-20-8-11-26(35-3)27(12-20)36-4)13-24(18-32)29(34)31-25-10-9-21-6-5-7-22(21)14-25/h8-12,14,19,23-24H,5-7,13,15-18H2,1-4H3,(H,30,33)(H,31,34)/t23-,24+/m0/s1
• InChIKey: DPQUURCUXLUQJE-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.244913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8553964
• LogD (pH = 7.4): 1.8091098
• Log P: 4.309994
• 摩尔折射率: 143.4625 cm^3
• 极化性: 54.89715 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.51
• LOG S: -5.56
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6