3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase编号: 696829
• 分子式: C21H22ClFN2O2
• 平均质量: 388.8629832
• 单一同位素质量: 388.13538385
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2ccccc2)c(c(Cl)ccc1)F
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C21H22ClFN2O2/c22-18-8-4-7-17(20(18)23)21(27)25-13-11-15(12-14-25)9-10-19(26)24-16-5-2-1-3-6-16/h1-8,15H,9-14H2,(H,24,26)
• InChIKey: YISQXSRCYDDNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC传统名: 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]-N-phenylpropanamide
• 别名: 3-[1-(3-chloro-2-fluorobenzoyl)-4-piperidinyl]-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203858
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1585674
• LogD (pH = 7.4): 4.1585674
• Log P: 4.1585674
• 摩尔折射率: 105.7863 cm^3
• 极化性: 39.538853 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.35
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5