(3S,5R)-1-benzyl-N3-[2-(dimethylamino)ethyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 614413
• 分子式: C24H31FN4O2
• 平均质量: 426.5269432
• 单一同位素质量: 426.24310447
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCN(C)C)CN(C1)Cc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C24H31FN4O2/c1-28(2)13-12-26-23(30)19-14-20(24(31)27-22-10-8-21(25)9-11-22)17-29(16-19)15-18-6-4-3-5-7-18/h3-11,19-20H,12-17H2,1-2H3,(H,26,30)(H,27,31)/t19-,20+/m0/s1
• InChIKey: MZGCPPJLCDHXSP-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6164389
• LogD (pH = 7.4): -0.34242132
• Log P: 2.5346944
• 摩尔折射率: 122.1462 cm^3
• 极化性: 46.40043 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.38
• LOG S: -2.82
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7