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

• ChemBase编号: 641932
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)CO)CCC1)C
• Canonical SMILES: OCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C16H27N5O3/c1-19-14(10-20-7-4-13(23)5-8-20)17-18-16(19)12-3-2-6-21(9-12)15(24)11-22/h12-13,22-23H,2-11H2,1H3
• InChIKey: XHHRSFOCEDRUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-hydroxy-1-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-{[5-(1-glycoloylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.620479
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3177955
• LogD (pH = 7.4): -2.4148235
• Log P: -2.3741326
• 摩尔折射率: 91.7061 cm^3
• 极化性: 34.54216 Å^3
• 极化表面积: 94.72 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: 6
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.52
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 4