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

• ChemBase ID: 590950
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-6-2-5-17-12-18(15-28-21(17)20)22(26)24-19-7-10-25(11-8-19)14-16-4-3-9-23-13-16/h2-6,9,13,18-19H,7-8,10-12,14-15H2,1H3,(H,24,26)
• InChIKey: WVKQTOFNYUQLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.94929355
• LogD (pH = 7.4): 0.8089499
• Log P: 1.4713527
• Molar Refractivity: 107.6066 cm^3
• Polarizability: 41.906803 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -1.78
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5