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

• ChemBase编号: 446210
• 分子式: C34H41N3O4
• 平均质量: 555.70704
• 单一同位素质量: 555.30970681
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(cc(c2)C)C)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)NCc1cc(C)cc(c1)C
• InChI: InChI=1S/C34H41N3O4/c1-22-12-23(2)14-25(13-22)18-35-33(38)28-16-29(34(39)36-30-10-9-26-6-5-7-27(26)17-30)21-37(20-28)19-24-8-11-31(40-3)32(15-24)41-4/h8-15,17,28-29H,5-7,16,18-21H2,1-4H3,(H,35,38)(H,36,39)/t28-,29+/m0/s1
• InChIKey: ZUNTYVDMXDMDMS-URLMMPGGSA-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-[(3,5-dimethylphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[(3,5-dimethylphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-(3,5-dimethylbenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.23491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8707979
• LogD (pH = 7.4): 4.6043067
• Log P: 5.817007
• 摩尔折射率: 164.4133 cm^3
• 极化性: 62.496593 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: 6.83
• LOG S: -5.94
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7