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

• ChemBase编号: 784165
• 分子式: C22H25F3N2O2
• 平均质量: 406.4413096
• 单一同位素质量: 406.18681271
• SMILES: C(c1ccc(NC(=O)CCC2CN(Cc3c(O)cccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C22H25F3N2O2/c23-22(24,25)18-8-10-19(11-9-18)26-21(29)12-7-16-4-3-13-27(14-16)15-17-5-1-2-6-20(17)28/h1-2,5-6,8-11,16,28H,3-4,7,12-15H2,(H,26,29)
• InChIKey: UQUBODHSAYEYIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.307027
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.368107
• LogD (pH = 7.4): 2.7247026
• Log P: 3.5578034
• 摩尔折射率: 108.3136 cm^3
• 极化性: 40.0753 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.77
• LOG S: -5.44
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6