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

• ChemBase ID: 678026
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C23H24N2O4/c1-28-19-9-4-6-16(12-19)14-25-11-5-8-18(15-25)24-22(26)20-13-17-7-2-3-10-21(17)29-23(20)27/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3,(H,24,26)
• InChIKey: DUCWFVPPJXEMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5769136
• LogD (pH = 7.4): 2.3039596
• Log P: 2.838347
• Molar Refractivity: 110.6479 cm^3
• Polarizability: 42.702797 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -3.26
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4