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

• ChemBase编号: 722689
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)C2CCC2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C19H31N5O2/c1-22-17(13-23-10-7-16(25)8-11-23)20-21-18(22)15-6-3-9-24(12-15)19(26)14-4-2-5-14/h14-16,25H,2-13H2,1H3
• InChIKey: KRYHGCBQZOBJKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-cyclobutanecarbonylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[5-(1-cyclobutanecarbonylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• 别名: 1-({5-[1-(cyclobutylcarbonyl)piperidin-3-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): -1.276183
• LogD (pH = 7.4): -0.37321046
• Log P: -0.33251974
• 摩尔折射率: 102.0041 cm^3
• 极化性: 38.674667 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: 0.03
• LOG S: -3.17
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4