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

• ChemBase编号: 828764
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: [C@H]1(C(=O)NC2CC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)NC1CC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C28H35N3O4/c1-34-25-11-6-18(12-26(25)35-2)15-31-16-21(27(32)29-23-9-10-23)13-22(17-31)28(33)30-24-8-7-19-4-3-5-20(19)14-24/h6-8,11-12,14,21-23H,3-5,9-10,13,15-17H2,1-2H3,(H,29,32)(H,30,33)/t21-,22+/m0/s1
• InChIKey: WNQVTNQZPZONKM-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6194082
• LogD (pH = 7.4): 2.3622966
• Log P: 3.5312555
• 摩尔折射率: 136.9295 cm^3
• 极化性: 52.328423 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.36
• LOG S: -4.67
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6