2-cyclohexyl-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]ethan-1-one

• ChemBase编号: 648702
• 分子式: C22H30F3NO2
• 平均质量: 397.4743096
• 单一同位素质量: 397.22286387
• SMILES: C(c1cc(CC2(CCN(C(=O)CC3CCCCC3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CC1CCCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H30F3NO2/c23-22(24,25)19-8-4-7-18(13-19)15-21(16-27)9-11-26(12-10-21)20(28)14-17-5-2-1-3-6-17/h4,7-8,13,17,27H,1-3,5-6,9-12,14-16H2
• InChIKey: KRHHFQWAHMYHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]ethanone
• 别名: {1-(cyclohexylacetyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.332049
• LogD (pH = 7.4): 4.33205
• Log P: 4.33205
• 摩尔折射率: 103.6467 cm^3
• 极化性: 39.25093 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: 3.98
• LOG S: -5.56
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5