1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 572642
• 分子式: C22H26F3NO2S
• 平均质量: 425.5075496
• 单一同位素质量: 425.16363474
• SMILES: C(c1c(CC2(CCN(C(=O)CCCc3sccc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCCc1cccs1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H26F3NO2S/c23-22(24,25)19-8-2-1-5-17(19)15-21(16-27)10-12-26(13-11-21)20(28)9-3-6-18-7-4-14-29-18/h1-2,4-5,7-8,14,27H,3,6,9-13,15-16H2
• InChIKey: COHQQUZZKGOOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: {1-[4-(2-thienyl)butanoyl]-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): 4.6663046
• LogD (pH = 7.4): 4.6663046
• Log P: 4.6663046
• 摩尔折射率: 108.8372 cm^3
• 极化性: 40.899406 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.4
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7