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

• ChemBase编号: 620284
• 分子式: C33H34FN3O4
• 平均质量: 555.6391632
• 单一同位素质量: 555.2533348
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C33H34FN3O4/c1-40-30-14-8-22(16-31(30)41-2)18-35-32(38)26-17-27(33(39)36-29-12-10-28(34)11-13-29)21-37(20-26)19-23-7-9-24-5-3-4-6-25(24)15-23/h3-16,26-27H,17-21H2,1-2H3,(H,35,38)(H,36,39)/t26-,27+/m0/s1
• InChIKey: TXFHIUJOYSRHMS-RRPNLBNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.146911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5809637
• LogD (pH = 7.4): 2.9931047
• Log P: 4.914657
• 摩尔折射率: 158.1163 cm^3
• 极化性: 61.474842 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 6.39
• LOG S: -5.36
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7