N-[1-(2-fluorophenyl)piperidin-4-yl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 430519
• Molecular Formular: C22H25FN2O3
• Molecular Mass: 384.4439032
• Monoisotopic Mass: 384.18492089
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H25FN2O3/c1-27-20-8-4-5-15-13-16(14-28-21(15)20)22(26)24-17-9-11-25(12-10-17)19-7-3-2-6-18(19)23/h2-8,16-17H,9-14H2,1H3,(H,24,26)
• InChIKey: PJAPZEKHCDZFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-fluorophenyl)piperidin-4-yl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[1-(2-fluorophenyl)piperidin-4-yl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[1-(2-fluorophenyl)-4-piperidinyl]-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.774695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9983423
• LogD (pH = 7.4): 2.9983737
• Log P: 2.9983742
• Molar Refractivity: 105.8658 cm^3
• Polarizability: 40.2533 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.69
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4