4-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)-1-methylpiperidin-4-ol

• ChemBase编号: 769753
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(n(nc1C1CCCC1)CCCC)C1(CCN(CC1)C)O
• Canonical SMILES: CCCCn1nc(nc1C1(O)CCN(CC1)C)C1CCCC1
• InChI: InChI=1S/C17H30N4O/c1-3-4-11-21-16(17(22)9-12-20(2)13-10-17)18-15(19-21)14-7-5-6-8-14/h14,22H,3-13H2,1-2H3
• InChIKey: IAAIQVJVEVHWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)-1-methylpiperidin-4-ol
• IUPAC传统名: 4-(2-butyl-5-cyclopentyl-1,2,4-triazol-3-yl)-1-methylpiperidin-4-ol
• 别名: 4-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)-1-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.005928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11067155
• LogD (pH = 7.4): 1.8669451
• Log P: 2.4769404
• 摩尔折射率: 100.8685 cm^3
• 极化性: 34.40146 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.31
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5