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

• ChemBase编号: 638280
• 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)NCCCC)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCNC(=O)[C@@H]1CN(Cc2ccc(c(c2)OC)OC)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H39N3O4/c1-4-5-13-30-28(33)23-15-24(29(34)31-25-11-10-21-7-6-8-22(21)16-25)19-32(18-23)17-20-9-12-26(35-2)27(14-20)36-3/h9-12,14,16,23-24H,4-8,13,15,17-19H2,1-3H3,(H,30,33)(H,31,34)/t23-,24+/m0/s1
• InChIKey: GDQQNOROPYQYCA-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.244632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4565876
• LogD (pH = 7.4): 3.1938848
• Log P: 4.3895903
• 摩尔折射率: 143.5919 cm^3
• 极化性: 54.89718 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.59
• LOG S: -4.73
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6