N-(2-fluorophenyl)-3-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 628177
• Molecular Formular: C25H29FN2O3
• Molecular Mass: 424.5077632
• Monoisotopic Mass: 424.21622102
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C25H29FN2O3/c1-30-21-9-10-24-20(14-21)13-19(17-31-24)16-28-12-4-5-18(15-28)8-11-25(29)27-23-7-3-2-6-22(23)26/h2-3,6-7,9-10,13-14,18H,4-5,8,11-12,15-17H2,1H3,(H,27,29)
• InChIKey: LHRNWZZRRVWLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorophenyl)-3-{1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2857165
• LogD (pH = 7.4): 3.0535965
• Log P: 4.0516214
• Molar Refractivity: 121.6158 cm^3
• Polarizability: 45.964733 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.33
• LOG S: -5.25
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6