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

• ChemBase ID: 540636
• Molecular Formular: C24H26ClFN2O2
• Molecular Mass: 428.9268432
• Monoisotopic Mass: 428.16668398
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C24H26ClFN2O2/c25-20-8-9-23-19(13-20)12-18(16-30-23)15-28-11-3-4-17(14-28)7-10-24(29)27-22-6-2-1-5-21(22)26/h1-2,5-6,8-9,12-13,17H,3-4,7,10-11,14-16H2,(H,27,29)
• InChIKey: XRPIKODRNMGXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.97451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0591607
• LogD (pH = 7.4): 3.8281617
• Log P: 4.8133373
• Molar Refractivity: 119.9574 cm^3
• Polarizability: 45.31203 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.65
• LOG S: -6.14
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6