3-{methyl[1-(pyridin-3-yl)propyl]carbamoyl}benzoic acid

• ChemBase编号: 695244
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)C(=O)O)C)c1cccnc1
• InChI: InChI=1S/C17H18N2O3/c1-3-15(14-8-5-9-18-11-14)19(2)16(20)12-6-4-7-13(10-12)17(21)22/h4-11,15H,3H2,1-2H3,(H,21,22)
• InChIKey: FETVCNUCFYJRLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[1-(pyridin-3-yl)propyl]carbamoyl}benzoic acid
• IUPAC传统名: 3-{methyl[1-(pyridin-3-yl)propyl]carbamoyl}benzoic acid
• 别名: 3-{[methyl(1-pyridin-3-ylpropyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8314872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85254306
• LogD (pH = 7.4): -0.7522419
• Log P: 1.4843835
• 摩尔折射率: 83.5845 cm^3
• 极化性: 31.547457 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.4
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5