4-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-N-(3-methylpyridin-2-yl)benzamide

• ChemBase编号: 528177
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(C(=O)NCC1)CCO)Cc1ccc(C(=O)Nc2ncccc2C)cc1
• Canonical SMILES: OCCC1C(=O)NCCN1Cc1ccc(cc1)C(=O)Nc1ncccc1C
• InChI: InChI=1S/C20H24N4O3/c1-14-3-2-9-21-18(14)23-19(26)16-6-4-15(5-7-16)13-24-11-10-22-20(27)17(24)8-12-25/h2-7,9,17,25H,8,10-13H2,1H3,(H,22,27)(H,21,23,26)
• InChIKey: HJJRIARIZXDRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-N-(3-methylpyridin-2-yl)benzamide
• IUPAC传统名: 4-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-N-(3-methylpyridin-2-yl)benzamide
• 别名: 4-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-N-(3-methylpyridin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.898707
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.49118045
• LogD (pH = 7.4): 1.1797653
• Log P: 1.2017397
• 摩尔折射率: 105.0695 cm^3
• 极化性: 39.326263 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6