N-[(2-fluorophenyl)methyl]-3-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 817525
• Molecular Formular: C25H25FN2O4
• Molecular Mass: 436.4754032
• Monoisotopic Mass: 436.17983551
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H25FN2O4/c26-21-9-3-1-8-19(21)15-27-23(29)12-11-17-6-5-13-28(16-17)24(30)20-14-18-7-2-4-10-22(18)32-25(20)31/h1-4,7-10,14,17H,5-6,11-13,15-16H2,(H,27,29)
• InChIKey: QWSLTJLJFWQPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-fluorobenzyl)-3-{1-[(2-oxo-2H-chromen-3-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6993265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.079155
• LogD (pH = 7.4): 3.0791552
• Log P: 3.0791552
• Molar Refractivity: 118.2674 cm^3
• Polarizability: 45.073677 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -5.56
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6