N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[3-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 643247
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CC(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C14H20N2O2S/c1-19-11-4-2-3-10(7-11)8-14(18)16-12-5-6-15-9-13(12)17/h2-4,7,12-13,15,17H,5-6,8-9H2,1H3,(H,16,18)/t12-,13-/m1/s1
• InChIKey: JJEMEXAXYAPBRG-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[3-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[3-(methylsulfanyl)phenyl]acetamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-[3-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.199211
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.5478454
• LogD (pH = 7.4): -1.3783959
• Log P: 0.6094082
• 摩尔折射率: 78.0969 cm^3
• 极化性: 30.725185 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: 0.13
• LOG S: -2.67
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4