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

• ChemBase编号: 417457
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(c(c(cc2)OC)C)C)CCC1)CC
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C20H30N4O2/c1-6-24-19(21-22(4)20(24)25)17-8-7-11-23(13-17)12-16-9-10-18(26-5)15(3)14(16)2/h9-10,17H,6-8,11-13H2,1-5H3
• InChIKey: QTBHDRLSBYYUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(4-methoxy-2,3-dimethylbenzyl)piperidin-3-yl]-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): 0.84728867
• LogD (pH = 7.4): 2.621416
• Log P: 3.4804795
• 摩尔折射率: 104.4381 cm^3
• 极化性: 39.76991 Å^3
• 极化表面积: 48.38 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: 1.48
• LOG S: -3.08
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5