(3S,5R)-N3-[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 342658
• 分子式: C30H34FN3O4
• 平均质量: 519.6070632
• 单一同位素质量: 519.2533348
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CN(C1)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C30H34FN3O4/c1-37-27-13-8-22(16-28(27)38-2)18-32-29(35)23-17-24(30(36)33-26-11-9-25(31)10-12-26)20-34(19-23)15-14-21-6-4-3-5-7-21/h3-13,16,23-24H,14-15,17-20H2,1-2H3,(H,32,35)(H,33,36)/t23-,24+/m0/s1
• InChIKey: AVVUNVCJQZJRNR-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.148535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8389275
• LogD (pH = 7.4): 2.1538494
• Log P: 4.213842
• 摩尔折射率: 146.4211 cm^3
• 极化性: 55.74894 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.54
• LOG S: -5.78
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8