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

• ChemBase编号: 555873
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C2COc3c(O2)cccc3)nn(c1=O)C
• InChI: InChI=1S/C20H26N4O4/c1-3-24-18(21-22(2)20(24)26)12-14-8-10-23(11-9-14)19(25)17-13-27-15-6-4-5-7-16(15)28-17/h4-7,14,17H,3,8-13H2,1-2H3
• InChIKey: YBUUASRNVYVESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]methyl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 12.689614
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5460869
• LogD (pH = 7.4): 1.5460848
• Log P: 1.5460869
• 摩尔折射率: 102.4818 cm^3
• 极化性: 39.610428 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.54
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4