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

• ChemBase编号: 390968
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: n1(c(nnc1C1CCN(CC1)CCCC)CN1CCC(CC1)O)C
• Canonical SMILES: CCCCN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H33N5O/c1-3-4-9-22-10-5-15(6-11-22)18-20-19-17(21(18)2)14-23-12-7-16(24)8-13-23/h15-16,24H,3-14H2,1-2H3
• InChIKey: IXDWQKNCUSPEGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8904479
• LogD (pH = 7.4): -1.4897199
• Log P: 0.38421258
• 摩尔折射率: 99.7603 cm^3
• 极化性: 37.781677 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.69
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6