1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 433197
• 分子式: C22H27NO2S
• 平均质量: 369.52028
• 单一同位素质量: 369.17625011
• SMILES: N1(C(=O)CSc2ccccc2)CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCc2ccccc2)CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C22H27NO2S/c24-18-22(12-11-19-7-3-1-4-8-19)13-15-23(16-14-22)21(25)17-26-20-9-5-2-6-10-20/h1-10,24H,11-18H2
• InChIKey: KSNAAJZRJGBHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: {4-(2-phenylethyl)-1-[(phenylthio)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.105085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5881243
• LogD (pH = 7.4): 3.5881243
• Log P: 3.5881243
• 摩尔折射率: 108.9021 cm^3
• 极化性: 42.418915 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.51
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7