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

• ChemBase编号: 582413
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1C1CCN(CC(=O)NCC)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: CCNC(=O)CN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H32N6O2/c1-3-19-17(26)13-24-8-4-14(5-9-24)18-21-20-16(22(18)2)12-23-10-6-15(25)7-11-23/h14-15,25H,3-13H2,1-2H3,(H,19,26)
• InChIKey: MMMAGQDKTOXKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide
• 别名: N-ethyl-2-(4-{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: 14.933606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.358903
• LogD (pH = 7.4): -1.9376055
• Log P: -1.6881617
• 摩尔折射率: 103.4388 cm^3
• 极化性: 39.01306 Å^3
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.78
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 6