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

• ChemBase编号: 791914
• 分子式: C24H29F3N2O2
• 平均质量: 434.4944696
• 单一同位素质量: 434.21811284
• SMILES: C(c1cc(CN2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H29F3N2O2/c1-17-13-21(31-2)9-10-22(17)28-23(30)11-8-18-6-4-12-29(15-18)16-19-5-3-7-20(14-19)24(25,26)27/h3,5,7,9-10,13-14,18H,4,6,8,11-12,15-16H2,1-2H3,(H,28,30)
• InChIKey: FMRJTABDCCPCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[3-(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): 2.9470837
• LogD (pH = 7.4): 4.705062
• Log P: 5.3667774
• 摩尔折射率: 117.8371 cm^3
• 极化性: 43.73035 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: -6.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6