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

• ChemBase编号: 609387
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CCOc2ccccc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CCOc2ccccc2)nn(c1=O)C
• InChI: InChI=1S/C20H28N4O3/c1-3-24-18(21-22(2)20(24)26)15-16-9-12-23(13-10-16)19(25)11-14-27-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3
• InChIKey: VJZKUTHBHBQOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(3-phenoxypropanoyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(3-phenoxypropanoyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(3-phenoxypropanoyl)piperidin-4-yl]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): 1.9003396
• LogD (pH = 7.4): 1.9003396
• Log P: 1.9003396
• 摩尔折射率: 102.9417 cm^3
• 极化性: 39.627293 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 0.71
• LOG S: -2.52
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7