(2E)-1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-4-methylpent-2-en-1-one

• ChemBase编号: 676711
• 分子式: C20H26F3NO2
• 平均质量: 369.4211496
• 单一同位素质量: 369.19156374
• SMILES: C(c1c(CC2(CCN(C(=O)/C=C/C(C)C)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)/C=C/C(C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H26F3NO2/c1-15(2)7-8-18(26)24-11-9-19(14-25,10-12-24)13-16-5-3-4-6-17(16)20(21,22)23/h3-8,15,25H,9-14H2,1-2H3/b8-7+
• InChIKey: LYOUKXHDQHMXJD-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-4-methylpent-2-en-1-one
• IUPAC传统名: (2E)-1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-4-methylpent-2-en-1-one
• 别名: {1-[(2E)-4-methyl-2-pentenoyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9044604
• LogD (pH = 7.4): 3.9044619
• Log P: 3.9044619
• 摩尔折射率: 97.3402 cm^3
• 极化性: 36.059616 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.28
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4