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

• ChemBase编号: 744142
• 分子式: C24H29F3N2O2
• 平均质量: 434.4944696
• 单一同位素质量: 434.21811284
• SMILES: C(c1c(CN2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)cccc1)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H29F3N2O2/c1-17-14-20(31-2)10-11-22(17)28-23(30)12-9-18-6-5-13-29(15-18)16-19-7-3-4-8-21(19)24(25,26)27/h3-4,7-8,10-11,14,18H,5-6,9,12-13,15-16H2,1-2H3,(H,28,30)
• InChIKey: OPMFLCWEVKCZAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.800613
• LogD (pH = 7.4): 4.5729456
• Log P: 5.3667774
• 摩尔折射率: 117.8371 cm^3
• 极化性: 43.73036 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.96
• LOG S: -5.65
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6