4-ethyl-3-{[1-(2-methoxy-6-methylbenzoyl)piperidin-4-yl]methyl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 729498
• 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)c2c(OC)cccc2C)CC1)C)CC
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C)C
• InChI: InChI=1S/C20H28N4O3/c1-5-24-17(21-22(3)20(24)26)13-15-9-11-23(12-10-15)19(25)18-14(2)7-6-8-16(18)27-4/h6-8,15H,5,9-13H2,1-4H3
• InChIKey: XHBMRYJBXZTDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[1-(2-methoxy-6-methylbenzoyl)piperidin-4-yl]methyl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(2-methoxy-6-methylbenzoyl)piperidin-4-yl]methyl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(2-methoxy-6-methylbenzoyl)piperidin-4-yl]methyl}-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): 2.3563478
• LogD (pH = 7.4): 2.3563478
• Log P: 2.3563478
• 摩尔折射率: 104.4551 cm^3
• 极化性: 39.339794 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 2.06
• LOG S: -3.67
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5