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

• ChemBase ID: 849164
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C20H24N4O3/c1-26-17-4-2-3-14-11-15(13-27-19(14)17)20(25)23-16-5-9-24(10-6-16)18-12-21-7-8-22-18/h2-4,7-8,12,15-16H,5-6,9-11,13H2,1H3,(H,23,25)
• InChIKey: ZRLAIEXQBKELKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931412
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0146716
• LogD (pH = 7.4): 1.0147835
• Log P: 1.0147849
• Molar Refractivity: 101.6491 cm^3
• Polarizability: 38.80545 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -2.99
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4