1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 438503
• 分子式: C20H21F2NO2S
• 平均质量: 377.4480464
• 单一同位素质量: 377.12610636
• SMILES: c1(C(=O)C2CN(C(=O)CCCc3sccc3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)CCCc1cccs1)F
• InChI: InChI=1S/C20H21F2NO2S/c21-15-8-9-18(22)17(12-15)20(25)14-4-2-10-23(13-14)19(24)7-1-5-16-6-3-11-26-16/h3,6,8-9,11-12,14H,1-2,4-5,7,10,13H2
• InChIKey: AOLFPUHKRUGKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: (2,5-difluorophenyl){1-[4-(2-thienyl)butanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.3296795
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.322083
• LogD (pH = 7.4): 4.3220835
• Log P: 4.3220835
• 摩尔折射率: 97.7049 cm^3
• 极化性: 36.92055 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -5.05
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6