N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-methylfuran-3-carboxamide

• ChemBase ID: 791574
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)NCc2c(N3CC(O)CCC3)nccc2)c(occ1)C
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1ccoc1C
• InChI: InChI=1S/C17H21N3O3/c1-12-15(6-9-23-12)17(22)19-10-13-4-2-7-18-16(13)20-8-3-5-14(21)11-20/h2,4,6-7,9,14,21H,3,5,8,10-11H2,1H3,(H,19,22)
• InChIKey: AKGHSSDQYWCTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6923454
• LogD (pH = 7.4): 1.3491155
• Log P: 1.3721336
• Molar Refractivity: 88.3975 cm^3
• Polarizability: 32.597874 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -3.87
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4