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

• ChemBase编号: 771945
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC1)CCC)C
• Canonical SMILES: CCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C17H31N5O/c1-3-8-21-9-4-5-14(12-21)17-19-18-16(20(17)2)13-22-10-6-15(23)7-11-22/h14-15,23H,3-13H2,1-2H3
• InChIKey: MTKHKJJZBIPCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methyl-5-(1-propylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[4-methyl-5-(1-propylpiperidin-3-yl)-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[4-methyl-5-(1-propylpiperidin-3-yl)-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): -4.0595593
• LogD (pH = 7.4): -1.5431988
• Log P: 0.09555138
• 摩尔折射率: 95.0053 cm^3
• 极化性: 35.940598 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.18
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5