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

• ChemBase编号: 467703
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(nn(c1=O)CC(=O)N(CC)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1)C
• InChI: InChI=1S/C18H25N5O2/c1-3-21(2)16(24)13-22-18(25)23(15-9-5-4-6-10-15)17(20-22)14-8-7-11-19-12-14/h4-6,9-10,14,19H,3,7-8,11-13H2,1-2H3
• InChIKey: CAMYPFJFAPURDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.611385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8553646
• LogD (pH = 7.4): -0.6038151
• Log P: 1.2801383
• 摩尔折射率: 95.463 cm^3
• 极化性: 36.768852 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.75
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5