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

• ChemBase编号: 822798
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C16H28N6O2/c1-20-15(11-21-7-4-13(23)5-8-21)18-19-16(20)12-3-2-6-22(9-12)10-14(17)24/h12-13,23H,2-11H2,1H3,(H2,17,24)
• InChIKey: AUAHXKVRZQFFBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.084013
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4804316
• LogD (pH = 7.4): -2.2727418
• Log P: -2.1127384
• 摩尔折射率: 93.6395 cm^3
• 极化性: 35.342022 Å^3
• 极化表面积: 100.51 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: 6
• 质子供体: 2
• Log P: -1.45
• LOG S: -1.73
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 5