2-(1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase编号: 416047
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(CN2C(C(=O)NCC2)CC(=O)NC)c(c(ncc1CO)C)O
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C15H22N4O4/c1-9-14(22)11(10(8-20)6-18-9)7-19-4-3-17-15(23)12(19)5-13(21)16-2/h6,12,20,22H,3-5,7-8H2,1-2H3,(H,16,21)(H,17,23)
• InChIKey: LDEYPENIEBHGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: 2-(1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 8.209891
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.1927106
• LogD (pH = 7.4): -2.2781937
• Log P: -2.2991595
• 摩尔折射率: 83.9148 cm^3
• 极化性: 32.2772 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -2.82
• LOG S: -0.45
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 5