2-chloro-4-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzoic acid

• ChemBase编号: 456701
• 分子式: C20H22ClNO2
• 平均质量: 343.84718
• 单一同位素质量: 343.13390663
• SMILES: c1(c(cc(c2ccc(C(N3CCCCC3)C)cc2)cc1)Cl)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(c(c1)Cl)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C20H22ClNO2/c1-14(22-11-3-2-4-12-22)15-5-7-16(8-6-15)17-9-10-18(20(23)24)19(21)13-17/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,24)
• InChIKey: MPZDCOORZZDYCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0518374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3583198
• LogD (pH = 7.4): 2.3580987
• Log P: 2.359155
• 摩尔折射率: 98.3587 cm^3
• 极化性: 39.178246 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: 4.75
• LOG S: -5.76
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4