N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 860225
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC(=O)N(CC)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nc(n(c1=O)CC)CC1CCNCC1)CC
• InChI: InChI=1S/C16H29N5O2/c1-4-19(5-2)15(22)12-21-16(23)20(6-3)14(18-21)11-13-7-9-17-10-8-13/h13,17H,4-12H2,1-3H3
• InChIKey: XVQAFUGBBLNKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.581934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8630733
• LogD (pH = 7.4): -2.406081
• Log P: 0.36848977
• 摩尔折射率: 89.9117 cm^3
• 极化性: 34.569954 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.73
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 7