2-(1-{[1-(3-methylbutyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 353889
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: n1nc(cn1CC1CN(CCC(C)C)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)CCC(C)C
• InChI: InChI=1S/C15H28N4O/c1-13(2)5-8-18-7-3-4-14(10-18)11-19-12-15(6-9-20)16-17-19/h12-14,20H,3-11H2,1-2H3
• InChIKey: XVLSSJFKYFPSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(3-methylbutyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(3-methylbutyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(3-methylbutyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.52485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7581077
• LogD (pH = 7.4): -0.9406955
• Log P: 1.7112466
• 摩尔折射率: 92.904 cm^3
• 极化性: 31.458084 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.54
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7