1-({3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 788445
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)(Nc1cc(c(cc1)F)C)c1cc(CN2CCC(C(=O)N)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCC(CC1)C(=O)N)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C21H24FN3O2/c1-14-11-18(5-6-19(14)22)24-21(27)17-4-2-3-15(12-17)13-25-9-7-16(8-10-25)20(23)26/h2-6,11-12,16H,7-10,13H2,1H3,(H2,23,26)(H,24,27)
• InChIKey: REEZYJPICPWSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl}methyl)piperidine-4-carboxamide
• 别名: 1-(3-{[(4-fluoro-3-methylphenyl)amino]carbonyl}benzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.012121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40986177
• LogD (pH = 7.4): 2.1790972
• Log P: 2.9288187
• 摩尔折射率: 105.5959 cm^3
• 极化性: 39.252754 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 2.14
• LOG S: -3.72
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5