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

• ChemBase编号: 709263
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCc2ccc(cc2)C)CNC1)Nc1ccc(F)cc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-14-2-4-15(5-3-14)11-24-20(26)16-10-17(13-23-12-16)21(27)25-19-8-6-18(22)7-9-19/h2-9,16-17,23H,10-13H2,1H3,(H,24,26)(H,25,27)/t16-,17+/m0/s1
• InChIKey: STNFBUVKFHHKLW-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.169594
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.3885486
• LogD (pH = 7.4): 1.0876588
• Log P: 2.6464233
• 摩尔折射率: 103.8736 cm^3
• 极化性: 39.277542 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: 3.73
• LOG S: -4.38
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5