2-(methylamino)-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzoic acid

• ChemBase编号: 631350
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(cc(c2cc(C(N3CCCC3)C)ccc2)ccc1NC)C(=O)O
• Canonical SMILES: CNc1ccc(cc1C(=O)O)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C20H24N2O2/c1-14(22-10-3-4-11-22)15-6-5-7-16(12-15)17-8-9-19(21-2)18(13-17)20(23)24/h5-9,12-14,21H,3-4,10-11H2,1-2H3,(H,23,24)
• InChIKey: BQISTKLSJUAVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzoic acid
• IUPAC传统名: 2-(methylamino)-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzoic acid
• 别名: 4-(methylamino)-3'-(1-pyrrolidin-1-ylethyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.648538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3847599
• LogD (pH = 7.4): 1.4330076
• Log P: 1.4327501
• 摩尔折射率: 99.1467 cm^3
• 极化性: 38.45505 Å^3
• 极化表面积: 52.57 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: 5.04
• LOG S: -5.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5