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

• ChemBase编号: 355819
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC1)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C
• InChI: InChI=1S/C15H27N5O/c1-18-7-3-4-12(10-18)15-17-16-14(19(15)2)11-20-8-5-13(21)6-9-20/h12-13,21H,3-11H2,1-2H3
• InChIKey: IXCVCEKCKPGNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methyl-5-(1-methylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[4-methyl-5-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[4-methyl-5-(1-methylpiperidin-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): -4.5674906
• LogD (pH = 7.4): -1.8891938
• Log P: -0.78377897
• 摩尔折射率: 85.7327 cm^3
• 极化性: 32.260918 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -0.07
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 3