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

• ChemBase编号: 759281
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCc2ccc(F)cc2)CNC1)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H21F2N3O2/c21-16-3-1-13(2-4-16)10-24-19(26)14-9-15(12-23-11-14)20(27)25-18-7-5-17(22)6-8-18/h1-8,14-15,23H,9-12H2,(H,24,26)(H,25,27)/t14-,15+/m0/s1
• InChIKey: WTWHOMVGRQKKOC-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.970955
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.759268
• LogD (pH = 7.4): 0.7169395
• Log P: 2.275704
• 摩尔折射率: 99.0488 cm^3
• 极化性: 37.222244 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.38
• LOG S: -4.2
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5