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

• ChemBase编号: 611840
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2cc(c(cc2)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2ccc(c(c2)C)C)nn(c1=O)C
• InChI: InChI=1S/C20H28N4O2/c1-5-24-18(21-22(4)20(24)26)13-16-8-10-23(11-9-16)19(25)17-7-6-14(2)15(3)12-17/h6-7,12,16H,5,8-11,13H2,1-4H3
• InChIKey: JUSIMAKJSHVQDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0274403
• LogD (pH = 7.4): 3.0274405
• Log P: 3.0274405
• 摩尔折射率: 103.0331 cm^3
• 极化性: 38.566593 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.16
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4