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

• ChemBase编号: 513924
• 分子式: C23H27F3N2O2
• 平均质量: 420.4678896
• 单一同位素质量: 420.20246277
• SMILES: C(c1cc(CNC(=O)CCC2CCN(Cc3c(O)cccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C23H27F3N2O2/c24-23(25,26)20-6-3-4-18(14-20)15-27-22(30)9-8-17-10-12-28(13-11-17)16-19-5-1-2-7-21(19)29/h1-7,14,17,29H,8-13,15-16H2,(H,27,30)
• InChIKey: WCWQMHMUHIXFCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.31727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9611978
• LogD (pH = 7.4): 2.2316613
• Log P: 3.081802
• 摩尔折射率: 111.4448 cm^3
• 极化性: 41.913086 Å^3
• 极化表面积: 52.57 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: 4.11
• LOG S: -5.24
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7