1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-2,2-dimethylbutan-1-one

• ChemBase编号: 585532
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: N1(C(=O)C(CC)(C)C)CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C19H25NO4/c1-4-19(2,3)18(22)20-9-5-6-14(11-20)17(21)13-7-8-15-16(10-13)24-12-23-15/h7-8,10,14H,4-6,9,11-12H2,1-3H3
• InChIKey: WBWOLWOGBRHXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-2,2-dimethylbutan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-2,2-dimethylbutan-1-one
• 别名: 1,3-benzodioxol-5-yl[1-(2,2-dimethylbutanoyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.39685
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.267658
• LogD (pH = 7.4): 3.2676594
• Log P: 3.2676594
• 摩尔折射率: 90.3746 cm^3
• 极化性: 35.43223 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.03
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4