4-ethyl-3-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 661944
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CCc2c(OC)cccc2)CC1)C)CC
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C20H28N4O3/c1-4-24-19(21-22(2)20(24)26)16-11-13-23(14-12-16)18(25)10-9-15-7-5-6-8-17(15)27-3/h5-8,16H,4,9-14H2,1-3H3
• InChIKey: JDYSFEFTRWWIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.079059
• LogD (pH = 7.4): 2.0790591
• Log P: 2.0790591
• 摩尔折射率: 103.4912 cm^3
• 极化性: 39.62487 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.47
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6