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

• ChemBase编号: 764742
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CC(c2ccccc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CC(c2ccccc2)C)nn(c1=O)C
• InChI: InChI=1S/C21H30N4O2/c1-4-25-19(22-23(3)21(25)27)15-17-10-12-24(13-11-17)20(26)14-16(2)18-8-6-5-7-9-18/h5-9,16-17H,4,10-15H2,1-3H3
• InChIKey: LQZBNYMDMINWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(3-phenylbutanoyl)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-phenylbutanoyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(3-phenylbutanoyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7123506
• LogD (pH = 7.4): 2.7123508
• Log P: 2.7123508
• 摩尔折射率: 106.1517 cm^3
• 极化性: 40.774437 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6