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

• ChemBase编号: 761520
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CCc2ccc3c(c2)OCO3)nn(c1=O)C
• InChI: InChI=1S/C21H28N4O4/c1-3-25-19(22-23(2)21(25)27)13-16-8-10-24(11-9-16)20(26)7-5-15-4-6-17-18(12-15)29-14-28-17/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3
• InChIKey: XAJRMWQMQNJWHE-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0485651
• LogD (pH = 7.4): 2.0485651
• Log P: 2.0485651
• 摩尔折射率: 107.37 cm^3
• 极化性: 41.439262 Å^3
• 极化表面积: 74.68 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.13
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6