2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 430762
• 分子式: C16H22ClNO2S
• 平均质量: 327.86938
• 单一同位素质量: 327.10597763
• SMILES: N1(C(=O)CSCc2c(Cl)cccc2)C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H22ClNO2S/c17-15-7-2-1-5-13(15)11-21-12-16(20)18-9-4-3-6-14(18)8-10-19/h1-2,5,7,14,19H,3-4,6,8-12H2
• InChIKey: YXNRPLXRJSEMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
• 别名: 2-(1-{[(2-chlorobenzyl)thio]acetyl}piperidin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.923294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5353692
• LogD (pH = 7.4): 2.5353692
• Log P: 2.5353692
• 摩尔折射率: 89.176 cm^3
• 极化性: 34.77928 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: 3.43
• LOG S: -4.52
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6