N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(thiophen-2-yl)acetamide

• ChemBase ID: 589487
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: N1(c2c(CNC(=O)Cc3sccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)Cc1cccs1
• InChI: InChI=1S/C17H21N3O2S/c21-14-5-2-8-20(12-14)17-13(4-1-7-18-17)11-19-16(22)10-15-6-3-9-23-15/h1,3-4,6-7,9,14,21H,2,5,8,10-12H2,(H,19,22)
• InChIKey: NCXLSDPUIUKKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(thiophen-2-yl)acetamide
• Synonyms: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.699739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2455366
• LogD (pH = 7.4): 1.9023519
• Log P: 1.9253736
• Molar Refractivity: 91.6757 cm^3
• Polarizability: 34.65918 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -3.92
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5