1-{5-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 325745
• 分子式: C19H17F2NO3S
• 平均质量: 377.4049864
• 单一同位素质量: 377.08972085
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)c1ccc(s1)C(=O)C)F
• InChI: InChI=1S/C19H17F2NO3S/c1-11(23)16-6-7-17(26-16)19(25)22-8-2-3-12(10-22)18(24)14-9-13(20)4-5-15(14)21/h4-7,9,12H,2-3,8,10H2,1H3
• InChIKey: MELSISGXVQEWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[3-(2,5-difluorobenzoyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.596807
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1428676
• LogD (pH = 7.4): 3.1428676
• Log P: 3.1428676
• 摩尔折射率: 94.4844 cm^3
• 极化性: 35.0436 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.25
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4