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

• ChemBase ID: 546107
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)NC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O2/c25-21(18-13-17-3-1-2-4-20(17)26-15-18)23-19-7-11-24(12-8-19)14-16-5-9-22-10-6-16/h1-6,9-10,18-19H,7-8,11-15H2,(H,23,25)
• InChIKey: AFAAGVHINCEUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8804469
• LogD (pH = 7.4): 0.88937056
• Log P: 1.6290239
• Molar Refractivity: 101.1434 cm^3
• Polarizability: 39.388966 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -1.71
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4