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

• ChemBase编号: 347313
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnc1C1CCN(CC(=O)NC)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: CNC(=O)CN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C17H30N6O2/c1-18-16(25)12-23-7-3-13(4-8-23)17-20-19-15(21(17)2)11-22-9-5-14(24)6-10-22/h13-14,24H,3-12H2,1-2H3,(H,18,25)
• InChIKey: QIIMWKXHBPWAPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.949758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.674883
• LogD (pH = 7.4): -2.2790759
• Log P: -2.0449696
• 摩尔折射率: 98.6902 cm^3
• 极化性: 37.177197 Å^3
• 极化表面积: 86.52 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: -0.98
• LOG S: -2.23
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5