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

• ChemBase编号: 587799
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CCc2cc(cc(c2)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H30N4O2/c1-5-25-20(22-23(4)21(25)27)18-8-10-24(11-9-18)19(26)7-6-17-13-15(2)12-16(3)14-17/h12-14,18H,5-11H2,1-4H3
• InChIKey: LVUUMAGMNFMNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-4-yl}-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): 3.263573
• LogD (pH = 7.4): 3.2635732
• Log P: 3.2635732
• 摩尔折射率: 107.1104 cm^3
• 极化性: 40.62125 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: 1.66
• LOG S: -3.32
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5