1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 637399
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: N1(C(=O)CSc2c(C)cccc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C15H21NO3S/c1-12-5-2-3-6-13(12)20-9-14(18)16-8-4-7-15(19,10-16)11-17/h2-3,5-6,17,19H,4,7-11H2,1H3
• InChIKey: YURUKUMLUJLWAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9310725
• LogD (pH = 7.4): 0.9310722
• Log P: 0.9310725
• 摩尔折射率: 81.3913 cm^3
• 极化性: 31.596048 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.35
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4