3-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 446932
• 分子式: C23H24F4N2O2
• 平均质量: 436.4424728
• 单一同位素质量: 436.1773909
• SMILES: C(=O)(c1c(F)cccc1)N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C23H24F4N2O2/c24-20-7-2-1-6-19(20)22(31)29-12-10-16(11-13-29)8-9-21(30)28-15-17-4-3-5-18(14-17)23(25,26)27/h1-7,14,16H,8-13,15H2,(H,28,30)
• InChIKey: YQMWPGQWSOCXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[1-(2-fluorobenzoyl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.546538
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.139276
• LogD (pH = 7.4): 4.1392756
• Log P: 4.139276
• 摩尔折射率: 110.0094 cm^3
• 极化性: 40.58072 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6