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

• ChemBase编号: 734479
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: N(C(=O)CSc1c(C)cccc1)[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CSc1ccccc1C
• InChI: InChI=1S/C14H20N2O2S/c1-10-4-2-3-5-13(10)19-9-14(18)16-11-6-7-15-8-12(11)17/h2-5,11-12,15,17H,6-9H2,1H3,(H,16,18)/t11-,12-/m1/s1
• InChIKey: WRNMGCKETYIUJY-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.965422
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.5055227
• LogD (pH = 7.4): -1.3360724
• Log P: 0.6517307
• 摩尔折射率: 78.0627 cm^3
• 极化性: 30.654034 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 0.7
• LOG S: -1.84
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4