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

• ChemBase编号: 764184
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: c1(cc(c2cc(cc(c2)CCC2NCCCC2)O)ccc1Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C21H25ClN2O2/c1-23-21(26)19-13-15(6-8-20(19)22)16-10-14(11-18(25)12-16)5-7-17-4-2-3-9-24-17/h6,8,10-13,17,24-25H,2-5,7,9H2,1H3,(H,23,26)
• InChIKey: WYQPGDMALFZUEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.739872
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9691621
• LogD (pH = 7.4): 1.5147678
• Log P: 3.442837
• 摩尔折射率: 106.3712 cm^3
• 极化性: 42.045223 Å^3
• 极化表面积: 61.36 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: 3.24
• LOG S: -4.11
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5