N-[(3-hydroxypiperidin-3-yl)methyl]-2-(thiophen-2-yl)acetamide

• ChemBase ID: 668048
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: C(c1sccc1)C(=O)NCC1(O)CNCCC1
• Canonical SMILES: O=C(Cc1cccs1)NCC1(O)CCCNC1
• InChI: InChI=1S/C12H18N2O2S/c15-11(7-10-3-1-6-17-10)14-9-12(16)4-2-5-13-8-12/h1,3,6,13,16H,2,4-5,7-9H2,(H,14,15)
• InChIKey: MEGYZKWTCTUYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxypiperidin-3-yl)methyl]-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-[(3-hydroxypiperidin-3-yl)methyl]-2-(thiophen-2-yl)acetamide
• Synonyms: N-[(3-hydroxypiperidin-3-yl)methyl]-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025978
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.912604
• LogD (pH = 7.4): -1.9077529
• Log P: 0.27543676
• Molar Refractivity: 67.0919 cm^3
• Polarizability: 26.361094 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: -0.4
• LOG S: -2.02
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4