2-[1-(4-chloro-3-methylbenzoyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 778158
• 分子式: C19H18ClNO3
• 平均质量: 343.80412
• 单一同位素质量: 343.09752112
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)Cl)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H18ClNO3/c1-12-10-13(6-7-17(12)20)18(22)21-9-8-14(11-21)15-4-2-3-5-16(15)19(23)24/h2-7,10,14H,8-9,11H2,1H3,(H,23,24)
• InChIKey: OBLFCSULSDYDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chloro-3-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 2-[1-(4-chloro-3-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
• 别名: 2-[1-(4-chloro-3-methylbenzoyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.878399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3243334
• LogD (pH = 7.4): 0.7262413
• Log P: 3.9508615
• 摩尔折射率: 94.1396 cm^3
• 极化性: 35.364212 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 3.37
• LOG S: -4.58
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3