(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 367093
• 分子式: C30H39N3O4
• 平均质量: 505.64836
• 单一同位素质量: 505.29405674
• SMILES: [C@H]1(C(=O)N2CCCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)N1CCCCC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C30H39N3O4/c1-36-27-12-9-21(15-28(27)37-2)18-32-19-24(16-25(20-32)30(35)33-13-4-3-5-14-33)29(34)31-26-11-10-22-7-6-8-23(22)17-26/h9-12,15,17,24-25H,3-8,13-14,16,18-20H2,1-2H3,(H,31,34)/t24-,25+/m1/s1
• InChIKey: VTBUJQLCRIMTBD-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-5-(1-piperidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.28275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.162687
• LogD (pH = 7.4): 2.886394
• Log P: 4.1397333
• 摩尔折射率: 146.757 cm^3
• 极化性: 56.010376 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.44
• LOG S: -4.67
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5