(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N1,5-bis[(3,4-dimethoxyphenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 531976
• 分子式: C34H41N3O6
• 平均质量: 587.70584
• 单一同位素质量: 587.29953605
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2CN(Cc3ccc(c(c3)OC)OC)C[C@@H](C2)C(=O)Nc2ccc3c(c2)CCC3)ccc1OC
• InChI: InChI=1S/C34H41N3O6/c1-40-29-12-8-22(14-31(29)42-3)18-35-33(38)26-16-27(34(39)36-28-11-10-24-6-5-7-25(24)17-28)21-37(20-26)19-23-9-13-30(41-2)32(15-23)43-4/h8-15,17,26-27H,5-7,16,18-21H2,1-4H3,(H,35,38)(H,36,39)/t26-,27+/m0/s1
• InChIKey: SEQKREQNIKVCOK-RRPNLBNLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N1,5-bis[(3,4-dimethoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N1,5-bis[(3,4-dimethoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N',1-bis(3,4-dimethoxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.196476
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.529574
• LogD (pH = 7.4): 3.2633667
• Log P: 4.4748216
• 摩尔折射率: 167.2573 cm^3
• 极化性: 64.00388 Å^3
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.49
• LOG S: -4.48
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 7