4-methyl-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzoic acid

• ChemBase编号: 597087
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: c1(cc(C(=O)O)ccc1C)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cc(ccc1C)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C21H25NO2/c1-15-6-7-19(21(23)24)14-20(15)18-10-8-17(9-11-18)16(2)22-12-4-3-5-13-22/h6-11,14,16H,3-5,12-13H2,1-2H3,(H,23,24)
• InChIKey: XJFZHLLLLXESJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzoic acid
• IUPAC传统名: 4-methyl-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzoic acid
• 别名: 6-methyl-4'-(1-piperidin-1-ylethyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• 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
• Acid pKa: 4.192023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.252283
• LogD (pH = 7.4): 2.2678294
• Log P: 2.2683973
• 摩尔折射率: 98.5951 cm^3
• 极化性: 39.10581 Å^3

Provided by Chembridge

• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 5.18
• LOG S: -5.98