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

• ChemBase编号: 548861
• 分子式: C36H39N3O4
• 平均质量: 577.71256
• 单一同位素质量: 577.29405674
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2c3c(ccc2)cccc3)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C36H39N3O4/c1-42-33-16-13-24(17-34(33)43-2)21-39-22-29(35(40)37-20-28-11-6-9-26-7-3-4-12-32(26)28)18-30(23-39)36(41)38-31-15-14-25-8-5-10-27(25)19-31/h3-4,6-7,9,11-17,19,29-30H,5,8,10,18,20-23H2,1-2H3,(H,37,40)(H,38,41)/t29-,30+/m0/s1
• InChIKey: JDELCIKPOLKRNC-XZWHSSHBSA-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-(naphthalen-1-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(naphthalen-1-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-(1-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.235985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8444853
• LogD (pH = 7.4): 4.581181
• Log P: 5.7796407
• 摩尔折射率: 170.7811 cm^3
• 极化性: 66.49499 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 7.01
• LOG S: -5.96
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7