1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase ID: 492768
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(C1Cc2c(OC1)ccc(c2)OC)N1CCC(n2cnnc2)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C18H22N4O3/c1-24-16-2-3-17-13(9-16)8-14(10-25-17)18(23)21-6-4-15(5-7-21)22-11-19-20-12-22/h2-3,9,11-12,14-15H,4-8,10H2,1H3
• InChIKey: BSPZKCKMNCPPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC Traditional name: 1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1,2,4-triazol-4-yl)piperidine
• Synonyms: 1-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-(4H-1,2,4-triazol-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.115797
• LogD (pH = 7.4): 0.11605551
• Log P: 0.116058804
• Molar Refractivity: 94.1852 cm^3
• Polarizability: 35.40513 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.08
• LOG S: -2.62
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3