N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 723655
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H23FN2O2/c22-18-6-2-3-7-19(18)24-11-9-17(10-12-24)23-21(25)16-13-15-5-1-4-8-20(15)26-14-16/h1-8,16-17H,9-14H2,(H,23,25)
• InChIKey: LPYREDVDLOQZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[1-(2-fluorophenyl)piperidin-4-yl]chromane-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.63
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 3.33

JChem

• Molar Refractivity: 99.4026 cm^3
• Polarizability: 37.72058 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.891918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1560135
• LogD (pH = 7.4): 3.156045
• Log P: 3.1560454