3-{1-[(2,4-difluorophenyl)carbamoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 819723
• 分子式: C19H18F2N2O3
• 平均质量: 360.3546264
• 单一同位素质量: 360.12854889
• SMILES: C(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H18F2N2O3/c20-15-6-7-17(16(21)10-15)22-19(26)23-8-2-5-14(11-23)12-3-1-4-13(9-12)18(24)25/h1,3-4,6-7,9-10,14H,2,5,8,11H2,(H,22,26)(H,24,25)
• InChIKey: IFSDSSXLZQUUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,4-difluorophenyl)carbamoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[(2,4-difluorophenyl)carbamoyl]piperidin-3-yl}benzoic acid
• 别名: 3-(1-{[(2,4-difluorophenyl)amino]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1466947
• LogD (pH = 7.4): 0.4817554
• Log P: 3.6168926
• 摩尔折射率: 93.7887 cm^3
• 极化性: 34.332623 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.65
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3