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

• ChemBase编号: 494272
• 分子式: C24H28F3N3O2
• 平均质量: 447.4932296
• 单一同位素质量: 447.21336181
• SMILES: C(c1ccc(NC(=O)CCC2CN(Cc3ccc(NC(=O)C)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H28F3N3O2/c1-17(31)28-21-9-4-19(5-10-21)16-30-14-2-3-18(15-30)6-13-23(32)29-22-11-7-20(8-12-22)24(25,26)27/h4-5,7-12,18H,2-3,6,13-16H2,1H3,(H,28,31)(H,29,32)
• InChIKey: CKNSXZITKYXSEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1215968
• LogD (pH = 7.4): 2.7728782
• Log P: 4.248738
• 摩尔折射率: 121.1957 cm^3
• 极化性: 44.352924 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.51
• LOG S: -6.3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7