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

• ChemBase编号: 707937
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N([C@H]1[C@H](O)CNCC1)C(=O)CSCc1c(C)cccc1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CSCc1ccccc1C
• InChI: InChI=1S/C15H22N2O2S/c1-11-4-2-3-5-12(11)9-20-10-15(19)17-13-6-7-16-8-14(13)18/h2-5,13-14,16,18H,6-10H2,1H3,(H,17,19)/t13-,14-/m1/s1
• InChIKey: WMHQDPMNOAHPGS-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 14.031818
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.262711
• LogD (pH = 7.4): -1.0932615
• Log P: 0.8945424
• 摩尔折射率: 82.7993 cm^3
• 极化性: 32.513283 Å^3

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.2