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

• ChemBase ID: 643247
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[3-(methylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[3-(methylsulfanyl)phenyl]acetamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-[3-(methylthio)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.199211
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5478454
• LogD (pH = 7.4): -1.3783959
• Log P: 0.6094082
• Molar Refractivity: 78.0969 cm^3
• Polarizability: 30.725185 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.13
• LOG S: -2.67
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4