2-(3-chlorophenyl)-2-hydroxy-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 855479
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCN(CC1)Cc1ncccc1C)O
• InChI: InChI=1S/C19H22ClN3O2/c1-14-4-3-7-21-17(14)13-22-8-10-23(11-9-22)19(25)18(24)15-5-2-6-16(20)12-15/h2-7,12,18,24H,8-11,13H2,1H3
• InChIKey: PLWWYFNTNCETDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-2-hydroxy-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-2-hydroxy-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-(3-chlorophenyl)-2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.367827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6381775
• LogD (pH = 7.4): 2.0791888
• Log P: 2.0891035
• 摩尔折射率: 98.149 cm^3
• 极化性: 38.165035 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.07
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4