2-{4-[(2-methoxypyridin-3-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 846971
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(c(nccc1)OC)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccnc1OC
• InChI: InChI=1S/C14H23N3O2/c1-16-7-8-17(11-13(16)5-9-18)10-12-4-3-6-15-14(12)19-2/h3-4,6,13,18H,5,7-11H2,1-2H3
• InChIKey: RDBHVISFPRRWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methoxypyridin-3-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-methoxypyridin-3-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1051764
• LogD (pH = 7.4): -0.3360362
• Log P: 0.4105008
• 摩尔折射率: 76.0985 cm^3
• 极化性: 29.622702 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -0.1
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4