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

• ChemBase编号: 824754
• 分子式: C19H20ClNO2
• 平均质量: 329.8206
• 单一同位素质量: 329.11825657
• SMILES: c1(cc(c2cc(C(N3CCCC3)C)ccc2)ccc1Cl)C(=O)O
• Canonical SMILES: CC(c1cccc(c1)c1ccc(c(c1)C(=O)O)Cl)N1CCCC1
• InChI: InChI=1S/C19H20ClNO2/c1-13(21-9-2-3-10-21)14-5-4-6-15(11-14)16-7-8-18(20)17(12-16)19(22)23/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,23)
• InChIKey: LMVQOJVJFHAFFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.898001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9141237
• LogD (pH = 7.4): 1.9136398
• Log P: 1.9147011
• 摩尔折射率: 93.7577 cm^3
• 极化性: 37.331043 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.26
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4