4-(1-{[(4-fluorophenyl)methyl]carbamoyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 374197
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)NCc2ccc(F)cc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21FN2O3/c21-18-9-3-14(4-10-18)12-22-20(26)23-11-1-2-17(13-23)15-5-7-16(8-6-15)19(24)25/h3-10,17H,1-2,11-13H2,(H,22,26)(H,24,25)
• InChIKey: SXAJDZZLDREQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[(4-fluorophenyl)methyl]carbamoyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[(4-fluorophenyl)methyl]carbamoyl}piperidin-3-yl)benzoic acid
• 别名: 4-(1-{[(4-fluorobenzyl)amino]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7360698
• LogD (pH = 7.4): 0.061863534
• Log P: 3.1810951
• 摩尔折射率: 96.6265 cm^3
• 极化性: 36.433468 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.82
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4