2-(5-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 739941
• 分子式: C12H23N5O
• 平均质量: 253.34392
• 单一同位素质量: 253.19026038
• SMILES: c1(n(ncn1)CCO)CN(C1CCN(CC1)C)C
• Canonical SMILES: OCCn1ncnc1CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C12H23N5O/c1-15-5-3-11(4-6-15)16(2)9-12-13-10-14-17(12)7-8-18/h10-11,18H,3-9H2,1-2H3
• InChIKey: LKVWROKKHOCNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1,2,4-triazol-1-yl)ethanol
• 别名: 2-(5-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1H-1,2,4-triazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.381958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4876027
• LogD (pH = 7.4): -2.7082791
• Log P: -0.9341464
• 摩尔折射率: 83.7486 cm^3
• 极化性: 27.537958 Å^3
• 极化表面积: 57.42 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: -0.66
• LOG S: 0.52
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5