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

• ChemBase编号: 498962
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: n1nc(cn1CC1CN(CCC(C)(C)C)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)CCC(C)(C)C
• InChI: InChI=1S/C16H30N4O/c1-16(2,3)7-9-19-8-4-5-14(11-19)12-20-13-15(6-10-21)17-18-20/h13-14,21H,4-12H2,1-3H3
• InChIKey: USEHZMXLYJLMFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4691111
• LogD (pH = 7.4): -0.7973622
• Log P: 2.0112936
• 摩尔折射率: 97.3791 cm^3
• 极化性: 33.298935 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: 1.93
• LOG S: -1.98
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 11