6-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 537449
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: N1(c2ncc(C(=O)N)cc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C21H25FN4O2/c22-18-6-2-1-5-16(18)12-25-20(27)10-7-15-4-3-11-26(14-15)19-9-8-17(13-24-19)21(23)28/h1-2,5-6,8-9,13,15H,3-4,7,10-12,14H2,(H2,23,28)(H,25,27)
• InChIKey: GYMWRGVQKLSNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxamide
• Synonyms: 6-(3-{3-[(2-fluorobenzyl)amino]-3-oxopropyl}piperidin-1-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.049271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2853951
• LogD (pH = 7.4): 2.3755684
• Log P: 2.376858
• Molar Refractivity: 106.7505 cm^3
• Polarizability: 39.73144 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.84
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 7