1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 688285
• 分子式: C22H27NO2S
• 平均质量: 369.52028
• 单一同位素质量: 369.17625011
• SMILES: N1(C(=O)CSc2ccccc2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CSc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C22H27NO2S/c24-18-22(14-12-19-8-3-1-4-9-19)13-7-15-23(17-22)21(25)16-26-20-10-5-2-6-11-20/h1-6,8-11,24H,7,12-18H2
• InChIKey: OQJGJAAXOWYKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: {3-(2-phenylethyl)-1-[(phenylthio)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069828
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.744032
• LogD (pH = 7.4): 3.744032
• Log P: 3.744032
• 摩尔折射率: 108.7481 cm^3
• 极化性: 42.41891 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: -4.68
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7