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

• ChemBase编号: 417524
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: n1nc(cn1CC1CCN(CC(CCC)C)CC1)CCCO
• Canonical SMILES: CCCC(CN1CCC(CC1)Cn1nnc(c1)CCCO)C
• InChI: InChI=1S/C17H32N4O/c1-3-5-15(2)12-20-9-7-16(8-10-20)13-21-14-17(18-19-21)6-4-11-22/h14-16,22H,3-13H2,1-2H3
• InChIKey: ZYXBHQSRPNUSQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.96043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98806924
• LogD (pH = 7.4): -0.16611554
• Log P: 2.4808736
• 摩尔折射率: 102.2818 cm^3
• 极化性: 35.14124 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.15
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 12