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

• ChemBase编号: 471643
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CC(c2ccccc2)(C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-25-19(22-23(4)20(25)27)16-10-9-13-24(15-16)18(26)14-21(2,3)17-11-7-6-8-12-17/h6-8,11-12,16H,5,9-10,13-15H2,1-4H3
• InChIKey: WYNXXMREYLDRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(3-methyl-3-phenylbutanoyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(3-methyl-3-phenylbutanoyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1-(3-methyl-3-phenylbutanoyl)piperidin-3-yl]-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): 2.9797037
• LogD (pH = 7.4): 2.979704
• Log P: 2.979704
• 摩尔折射率: 105.8977 cm^3
• 极化性: 40.774 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.17
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5