2-(4-{[2-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 641011
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: c1(c(n(nc1C)CCO)C)CN1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1c(C)nn(c1C)CCO
• InChI: InChI=1S/C15H27N3O2/c1-12-15(13(2)18(16-12)8-9-19)10-17-7-5-4-6-14(17)11-20-3/h14,19H,4-11H2,1-3H3
• InChIKey: HPCJCDVLMODZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dimethylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[2-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1681783
• LogD (pH = 7.4): -0.4580209
• Log P: 0.8464898
• 摩尔折射率: 92.3933 cm^3
• 极化性: 31.1033 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.8
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6