N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-[(2-methylphenyl)sulfanyl]acetamide

• ChemBase编号: 318273
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: C(=O)(NC[C@H]1[C@H](O)CNCC1)CSc1c(C)cccc1
• Canonical SMILES: O=C(CSc1ccccc1C)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C15H22N2O2S/c1-11-4-2-3-5-14(11)20-10-15(19)17-8-12-6-7-16-9-13(12)18/h2-5,12-13,16,18H,6-10H2,1H3,(H,17,19)/t12-,13+/m0/s1
• InChIKey: UCOCPHOFPJXVFD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-[(2-methylphenyl)sulfanyl]acetamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-[(2-methylphenyl)sulfanyl]acetamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-2-[(2-methylphenyl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.514813
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.391045
• LogD (pH = 7.4): -1.2349781
• Log P: 0.76927924
• 摩尔折射率: 83.0463 cm^3
• 极化性: 32.494934 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 0.8
• LOG S: -2.03
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5