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

• ChemBase编号: 493867
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H25N3O4/c1-14-10-15(2)22(3)20(25)19(14)21(26)24-8-6-23(7-9-24)12-16-4-5-17-18(11-16)28-13-27-17/h4-5,10-11H,6-9,12-13H2,1-3H3
• InChIKey: AVFPWSFTYJRUQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 107.1626 cm^3
• 极化性: 40.587574 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23910855
• LogD (pH = 7.4): 1.0747231
• Log P: 1.1084508

Provided by Chembridge

• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.15