3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 531766
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: C(=O)(N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1)c1c[nH]nc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)15-4-6-16(7-5-15)25-17(27)8-3-13-2-1-9-26(12-13)18(28)14-10-23-24-11-14/h4-7,10-11,13H,1-3,8-9,12H2,(H,23,24)(H,25,27)
• InChIKey: KOOFBIKTECOGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.972803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6717737
• LogD (pH = 7.4): 2.6706557
• Log P: 2.671807
• 摩尔折射率: 100.3492 cm^3
• 极化性: 35.932095 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.12
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6