4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 517355
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O4/c1-2-16-10-15(11-19(24)21-16)20(25)23-7-5-22(6-8-23)12-14-3-4-17-18(9-14)27-13-26-17/h3-4,9-11H,2,5-8,12-13H2,1H3,(H,21,24)
• InChIKey: NMSYCDWRKACNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-ethyl-1H-pyridin-2-one
• 别名: 4-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-6-ethylpyridin-2(1H)-one

理论计算性质

JChem

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.93793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14240153
• LogD (pH = 7.4): 0.9779078
• Log P: 1.0117465
• 摩尔折射率: 102.4328 cm^3
• 极化性: 38.750416 Å^3

Provided by Chembridge

• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.7