3-{1-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-4-yl}-N-cyclopropylpropanamide

• ChemBase编号: 424131
• 分子式: C19H22ClF3N2O2
• 平均质量: 402.8383896
• 单一同位素质量: 402.13219029
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C19H22ClF3N2O2/c20-16-5-2-13(19(21,22)23)11-15(16)18(27)25-9-7-12(8-10-25)1-6-17(26)24-14-3-4-14/h2,5,11-12,14H,1,3-4,6-10H2,(H,24,26)
• InChIKey: VTURWNFEPPAVQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-4-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{1-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-4-yl}-N-cyclopropylpropanamide
• 别名: 3-{1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-piperidinyl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.062323
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3417099
• LogD (pH = 7.4): 3.34171
• Log P: 3.34171
• 摩尔折射率: 97.1964 cm^3
• 极化性: 36.250347 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.01
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5