3-[methyl(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid

• ChemBase编号: 529646
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: C(=O)(N(C1CN(CC1)C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H18N2O3/c1-15-7-6-12(9-15)16(2)13(17)10-4-3-5-11(8-10)14(18)19/h3-5,8,12H,6-7,9H2,1-2H3,(H,18,19)
• InChIKey: LKTKEMVSEBNLAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.776929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8317581
• LogD (pH = 7.4): -1.8769865
• Log P: -1.828689
• 摩尔折射率: 72.7717 cm^3
• 极化性: 27.34945 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3