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

• ChemBase编号: 417644
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCC2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H31N5O2/c1-22-17(13-23-9-7-16(25)8-10-23)20-21-18(22)14-5-11-24(12-6-14)19(26)15-3-2-4-15/h14-16,25H,2-13H2,1H3
• InChIKey: RQBDQGYMRJQQEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4331207
• LogD (pH = 7.4): -0.52922225
• Log P: -0.48842722
• 摩尔折射率: 102.1581 cm^3
• 极化性: 38.674747 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.13
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4