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

• ChemBase编号: 817666
• 分子式: C28H31FN4O4
• 平均质量: 506.5685432
• 单一同位素质量: 506.23293371
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CN(C1)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C28H31FN4O4/c1-36-25-8-3-20(13-26(25)37-2)15-31-27(34)21-14-22(28(35)32-24-6-4-23(29)5-7-24)18-33(17-21)16-19-9-11-30-12-10-19/h3-13,21-22H,14-18H2,1-2H3,(H,31,34)(H,32,35)/t21-,22+/m0/s1
• InChIKey: RGQHDPUQISGODX-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1006975
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2778143
• LogD (pH = 7.4): 1.4466804
• Log P: 2.707508
• 摩尔折射率: 139.5092 cm^3
• 极化性: 53.09863 Å^3
• 极化表面积: 92.79 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: 6
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.07
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7