2-(2,4-difluorophenoxy)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 682251
• 分子式: C18H17F2NO3S
• 平均质量: 365.3942864
• 单一同位素质量: 365.08972085
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H17F2NO3S/c19-13-5-6-15(14(20)9-13)24-11-17(22)21-7-1-3-12(10-21)18(23)16-4-2-8-25-16/h2,4-6,8-9,12H,1,3,7,10-11H2
• InChIKey: YPVOEKKXJCVDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[(2,4-difluorophenoxy)acetyl]-3-piperidinyl}(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.231376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1155097
• LogD (pH = 7.4): 3.1155097
• Log P: 3.1155097
• 摩尔折射率: 89.5891 cm^3
• 极化性: 34.015453 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5