(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 826380
• 分子式: C27H34FN3O4
• 平均质量: 483.5749632
• 单一同位素质量: 483.2533348
• SMILES: [C@H]1(C(=O)N2CCCCC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)N1CCCCC1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C27H34FN3O4/c1-34-24-11-6-19(14-25(24)35-2)16-30-17-20(26(32)29-23-9-7-22(28)8-10-23)15-21(18-30)27(33)31-12-4-3-5-13-31/h6-11,14,20-21H,3-5,12-13,15-18H2,1-2H3,(H,29,32)/t20-,21+/m1/s1
• InChIKey: PSKVWEUHJZZXNN-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.221928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3301925
• LogD (pH = 7.4): 2.0641887
• Log P: 3.2747495
• 摩尔折射率: 134.0922 cm^3
• 极化性: 51.04454 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.83
• LOG S: -4.05
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5