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

• ChemBase编号: 342414
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CC(=O)NCC)CCC1)C
• Canonical SMILES: CCNC(=O)CN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H32N6O2/c1-3-19-17(26)13-24-8-4-5-14(11-24)18-21-20-16(22(18)2)12-23-9-6-15(25)7-10-23/h14-15,25H,3-13H2,1-2H3,(H,19,26)
• InChIKey: VIWXLYNGQQFXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-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: N-ethyl-2-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide
• 别名: N-ethyl-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: 14.96295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1219306
• LogD (pH = 7.4): -1.7579043
• Log P: -1.5322542
• 摩尔折射率: 103.2848 cm^3
• 极化性: 39.012768 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: -0.23
• LOG S: -2.97
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 6