N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-oxo-2H-chromene-3-carboxamide

• ChemBase ID: 486142
• Molecular Formular: C22H21FN2O3
• Molecular Mass: 380.4121432
• Monoisotopic Mass: 380.15362076
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H21FN2O3/c23-19-9-3-1-7-16(19)13-25-11-5-8-17(14-25)24-21(26)18-12-15-6-2-4-10-20(15)28-22(18)27/h1-4,6-7,9-10,12,17H,5,8,11,13-14H2,(H,24,26)
• InChIKey: VPHLSBRXMIMQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.415904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3443041
• LogD (pH = 7.4): 2.8866844
• Log P: 3.1387203
• Molar Refractivity: 104.4011 cm^3
• Polarizability: 39.84766 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -3.69
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4