2-[4-(2-methoxypyridine-3-carbonyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 558880
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(N1CC(N(CC1)CC(C)C)CCO)c1c(nccc1)OC
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)c1cccnc1OC
• InChI: InChI=1S/C17H27N3O3/c1-13(2)11-19-8-9-20(12-14(19)6-10-21)17(22)15-5-4-7-18-16(15)23-3/h4-5,7,13-14,21H,6,8-12H2,1-3H3
• InChIKey: BMMUVQHTOSOPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxypyridine-3-carbonyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-methoxypyridine-3-carbonyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
• 别名: 2-{1-isobutyl-4-[(2-methoxypyridin-3-yl)carbonyl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1523515
• LogD (pH = 7.4): 0.54768735
• Log P: 1.0113996
• 摩尔折射率: 90.1718 cm^3
• 极化性: 34.631165 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 1.04
• LOG S: -2.43
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6