(3S,5R)-N1,3-bis[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 517780
• 分子式: C31H36FN3O6
• 平均质量: 565.6324432
• 单一同位素质量: 565.25881411
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2CN(Cc3ccc(c(c3)OC)OC)C[C@@H](C2)C(=O)Nc2ccc(cc2)F)ccc1OC
• InChI: InChI=1S/C31H36FN3O6/c1-38-26-11-5-20(13-28(26)40-3)16-33-30(36)22-15-23(31(37)34-25-9-7-24(32)8-10-25)19-35(18-22)17-21-6-12-27(39-2)29(14-21)41-4/h5-14,22-23H,15-19H2,1-4H3,(H,33,36)(H,34,37)/t22-,23+/m0/s1
• InChIKey: FPTPYQLXXHVKEV-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N1,3-bis[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N1,3-bis[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N,1-bis(3,4-dimethoxybenzyl)-N'-(4-fluorophenyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.067173
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.69910413
• LogD (pH = 7.4): 2.442271
• Log P: 3.609838
• 摩尔折射率: 154.5925 cm^3
• 极化性: 59.046394 Å^3
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.88
• LOG S: -3.68
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 7