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

• ChemBase编号: 399593
• 分子式: C24H27F3N2O2
• 平均质量: 432.4785896
• 单一同位素质量: 432.20246277
• SMILES: C(c1ccc(NC(=O)CCC2CN(Cc3cc(C(=O)C)ccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H27F3N2O2/c1-17(30)20-6-2-4-19(14-20)16-29-13-3-5-18(15-29)7-12-23(31)28-22-10-8-21(9-11-22)24(25,26)27/h2,4,6,8-11,14,18H,3,5,7,12-13,15-16H2,1H3,(H,28,31)
• InChIKey: RLVBCFXDOAUZOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.14635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1949766
• LogD (pH = 7.4): 3.9456024
• Log P: 4.568675
• 摩尔折射率: 116.7355 cm^3
• 极化性: 43.188587 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.03
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7