1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 621880
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)Cc2ccncc2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O2/c23-15-18-4-2-1-3-17(18)14-21-9-11-22(12-10-21)19(24)13-16-5-7-20-8-6-16/h1-8,23H,9-15H2
• InChIKey: PEYAKACNDRSOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(pyridin-4-yl)ethanone
• 别名: (2-{[4-(pyridin-4-ylacetyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5332232
• LogD (pH = 7.4): 0.75003
• Log P: 0.83797413
• 摩尔折射率: 94.3029 cm^3
• 极化性: 36.3701 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -1.96
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5