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

• ChemBase编号: 472121
• 分子式: C21H23F3N2O2S
• 平均质量: 424.4797296
• 单一同位素质量: 424.14323365
• SMILES: C(c1c(CC2(CCN(C(=O)CSc3ncccc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CSc1ccccn1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O2S/c22-21(23,24)17-6-2-1-5-16(17)13-20(15-27)8-11-26(12-9-20)19(28)14-29-18-7-3-4-10-25-18/h1-7,10,27H,8-9,11-15H2
• InChIKey: PLNXFEQNNJWATO-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]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: {1-[(2-pyridinylthio)acetyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.395342
• LogD (pH = 7.4): 3.3981533
• Log P: 3.3981893
• 摩尔折射率: 108.4314 cm^3
• 极化性: 40.717636 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 3.04
• LOG S: -4.76
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6