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

• ChemBase编号: 361156
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)Cc2ccc(cc2)OCC)CC1)C)CC
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C20H28N4O3/c1-4-24-19(21-22(3)20(24)26)16-10-12-23(13-11-16)18(25)14-15-6-8-17(9-7-15)27-5-2/h6-9,16H,4-5,10-14H2,1-3H3
• InChIKey: JWMWLEKOQXFJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(4-ethoxyphenyl)acetyl]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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9912983
• LogD (pH = 7.4): 1.9912983
• Log P: 1.9912983
• 摩尔折射率: 103.6388 cm^3
• 极化性: 39.623386 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.49
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6