2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 423231
• 分子式: C20H22ClNO2
• 平均质量: 343.84718
• 单一同位素质量: 343.13390663
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2c(O)cccc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C20H22ClNO2/c1-14-11-17(21)8-9-18(14)20(24)16-6-4-10-22(13-16)12-15-5-2-3-7-19(15)23/h2-3,5,7-9,11,16,23H,4,6,10,12-13H2,1H3
• InChIKey: GKJBBNOCBFQAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenol
• 别名: (4-chloro-2-methylphenyl)[1-(2-hydroxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 8.197432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6681161
• LogD (pH = 7.4): 3.3213503
• Log P: 3.9673212
• 摩尔折射率: 98.4726 cm^3
• 极化性: 37.89427 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: 4.7
• LOG S: -3.97
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4