2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 630253
• 分子式: C15H20ClNO3S
• 平均质量: 329.8422
• 单一同位素质量: 329.08524219
• SMILES: N1(C(=O)CSCc2c(Cl)cccc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C15H20ClNO3S/c16-13-5-2-1-4-12(13)8-21-9-14(19)17-7-3-6-15(20,10-17)11-18/h1-2,4-5,18,20H,3,6-11H2
• InChIKey: MHTIJGTYPPOKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: 1-{[(2-chlorobenzyl)thio]acetyl}-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2645075
• LogD (pH = 7.4): 1.2645072
• Log P: 1.2645075
• 摩尔折射率: 85.8915 cm^3
• 极化性: 33.58791 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.97
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5