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

• ChemBase编号: 524138
• 分子式: C24H27F3N2O2
• 平均质量: 432.4785896
• 单一同位素质量: 432.20246277
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1)c1cc(ccc1)C
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C24H27F3N2O2/c1-17-4-2-6-20(14-17)23(31)29-12-10-18(11-13-29)8-9-22(30)28-16-19-5-3-7-21(15-19)24(25,26)27/h2-7,14-15,18H,8-13,16H2,1H3,(H,28,30)
• InChIKey: GMHCMFPXXIPADP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.920954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.509995
• LogD (pH = 7.4): 4.5099955
• Log P: 4.5099955
• 摩尔折射率: 114.8342 cm^3
• 极化性: 42.565853 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: 3.96
• LOG S: -7.14
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6