2-(2H-1,3-benzodioxol-5-yl)-1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 346677
• 分子式: C21H19F2NO4
• 平均质量: 387.3766664
• 单一同位素质量: 387.12821453
• SMILES: c1(C(=O)C2CN(C(=O)Cc3cc4c(OCO4)cc3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2)F
• InChI: InChI=1S/C21H19F2NO4/c22-15-4-5-17(23)16(10-15)21(26)14-2-1-7-24(11-14)20(25)9-13-3-6-18-19(8-13)28-12-27-18/h3-6,8,10,14H,1-2,7,9,11-12H2
• InChIKey: SIYWUTHKDQFVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]ethanone
• 别名: [1-(1,3-benzodioxol-5-ylacetyl)-3-piperidinyl](2,5-difluorophenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.329533
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1432981
• LogD (pH = 7.4): 3.1432981
• Log P: 3.1432981
• 摩尔折射率: 97.2259 cm^3
• 极化性: 37.084393 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: 4.06
• LOG S: -3.54
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4