3-(2,5-difluorobenzoyl)-1-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 316979
• 分子式: C18H17F2NO2S
• 平均质量: 349.3948864
• 单一同位素质量: 349.09480623
• SMILES: C(=O)(c1c(ccs1)C)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)c1sccc1C)F
• InChI: InChI=1S/C18H17F2NO2S/c1-11-6-8-24-17(11)18(23)21-7-2-3-12(10-21)16(22)14-9-13(19)4-5-15(14)20/h4-6,8-9,12H,2-3,7,10H2,1H3
• InChIKey: NAFPTVAGDVXQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-(3-methylthiophene-2-carbonyl)piperidine
• 别名: (2,5-difluorophenyl){1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.324858
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.966202
• LogD (pH = 7.4): 3.966202
• Log P: 3.966202
• 摩尔折射率: 89.3387 cm^3
• 极化性: 33.001125 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.8
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3