3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 850188
• 分子式: C20H21F3N2O2S
• 平均质量: 410.4531496
• 单一同位素质量: 410.12758358
• SMILES: N1(C(=O)c2sccc2)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H21F3N2O2S/c21-20(22,23)15-6-8-16(9-7-15)24-18(26)10-5-14-3-1-11-25(13-14)19(27)17-4-2-12-28-17/h2,4,6-9,12,14H,1,3,5,10-11,13H2,(H,24,26)
• InChIKey: TVHIRFWYCGJXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(2-thienylcarbonyl)-3-piperidinyl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.8
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.2805047
• LogD (pH = 7.4): 4.280504
• Log P: 4.2805047
• 摩尔折射率: 103.5517 cm^3
• 极化性: 37.758396 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.151674
• 质子受体: 2