3-[1-(6-aminopyridine-2-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 552001
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: N1(C(=O)c2nc(N)ccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cccc(n1)N
• InChI: InChI=1S/C21H25FN4O2/c22-17-7-2-1-6-16(17)13-24-20(27)11-10-15-5-4-12-26(14-15)21(28)18-8-3-9-19(23)25-18/h1-3,6-9,15H,4-5,10-14H2,(H2,23,25)(H,24,27)
• InChIKey: GNUVNWIMERJCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-aminopyridine-2-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(6-aminopyridine-2-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-{1-[(6-aminopyridin-2-yl)carbonyl]piperidin-3-yl}-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.272224
• LogD (pH = 7.4): 2.2730799
• Log P: 2.2730908
• Molar Refractivity: 106.4437 cm^3
• Polarizability: 39.73798 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -3.24
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6