2-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 523676
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(N(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-12(2)10-19-7-8-20(11-14(19)6-9-21)16-15(17(22)23)5-4-13(3)18-16/h4-5,12,14,21H,6-11H2,1-3H3,(H,22,23)
• InChIKey: YZHSDEBWFAZSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4459944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5099493
• LogD (pH = 7.4): -0.9834909
• Log P: -0.989595
• 摩尔折射率: 91.1131 cm^3
• 极化性: 34.507446 Å^3
• 极化表面积: 76.9 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: 2
• Log P: 1.41
• LOG S: -2.75
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6