3-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-4-methylbenzamide

• ChemBase编号: 529676
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(c2cc(C(=O)N)ccc2C)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C21H26N2O2/c1-14-5-7-16(21(22)25)13-20(14)17-10-15(11-19(24)12-17)6-8-18-4-2-3-9-23-18/h5,7,10-13,18,23-24H,2-4,6,8-9H2,1H3,(H2,22,25)
• InChIKey: JTRJNQVZQWOTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-4-methylbenzamide
• IUPAC传统名: 3-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-4-methylbenzamide
• 别名: 3'-hydroxy-6-methyl-5'-(2-piperidin-2-ylethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.737977
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.65487784
• LogD (pH = 7.4): 1.2008163
• Log P: 3.127615
• 摩尔折射率: 101.7109 cm^3
• 极化性: 40.119713 Å^3
• 极化表面积: 75.35 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: 3
• Log P: 3.44
• LOG S: -4.03
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5