2-(1-{[1-(5-methylhexan-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 714636
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: n1nc(cn1CC1CCN(CC1)C(CCC(C)C)C)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(CCC(C)C)C
• InChI: InChI=1S/C17H32N4O/c1-14(2)4-5-15(3)20-9-6-16(7-10-20)12-21-13-17(8-11-22)18-19-21/h13-16,22H,4-12H2,1-3H3
• InChIKey: OCCFIUBMCKYNMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9350554
• LogD (pH = 7.4): -0.08108459
• Log P: 2.5308335
• 摩尔折射率: 102.0226 cm^3
• 极化性: 35.14037 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 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: -2.09
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 12