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

• ChemBase编号: 825533
• 分子式: C23H27F3N2O3
• 平均质量: 436.4672896
• 单一同位素质量: 436.19737739
• SMILES: C(c1ccc(NC(=O)CCC2CN(Cc3c(c(OC)ccc3)O)CCC2)cc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O3/c1-31-20-6-2-5-17(22(20)30)15-28-13-3-4-16(14-28)7-12-21(29)27-19-10-8-18(9-11-19)23(24,25)26/h2,5-6,8-11,16,30H,3-4,7,12-15H2,1H3,(H,27,29)
• InChIKey: QWPLLJKIHAAMEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.397764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2971647
• LogD (pH = 7.4): 2.8033042
• Log P: 3.7068393
• 摩尔折射率: 114.7768 cm^3
• 极化性: 42.625698 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 4.62
• LOG S: -5.34
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6