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

• ChemBase编号: 577828
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc(n(n1)CCCC)CN1CC(O)CCC1)C1(CC1)c1ccccc1
• Canonical SMILES: CCCCn1nc(nc1CN1CCCC(C1)O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-2-3-14-25-19(16-24-13-7-10-18(26)15-24)22-20(23-25)21(11-12-21)17-8-5-4-6-9-17/h4-6,8-9,18,26H,2-3,7,10-16H2,1H3
• InChIKey: ACEYEPVLXNDFIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8544178
• LogD (pH = 7.4): 3.7165484
• Log P: 3.7528527
• 摩尔折射率: 126.4963 cm^3
• 极化性: 40.31113 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: 3.19
• LOG S: -3.5
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7