2-(3-chloro-4-hydroxyphenyl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 677295
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H23ClN2O2/c1-15-4-2-3-5-17(15)14-22-8-10-23(11-9-22)20(25)13-16-6-7-19(24)18(21)12-16/h2-7,12,24H,8-11,13-14H2,1H3
• InChIKey: NSLPMMRNWSYBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 2-chloro-4-{2-[4-(2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• 摩尔折射率: 101.4708 cm^3
• 极化性: 39.06446 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.035036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7887897
• LogD (pH = 7.4): 3.2521303
• Log P: 3.220961

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.93