4-(1H-imidazol-2-yl)-1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidine

• ChemBase ID: 394952
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H23N3O3/c1-24-16-4-2-3-14-11-15(12-25-17(14)16)19(23)22-9-5-13(6-10-22)18-20-7-8-21-18/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,20,21)
• InChIKey: VBTLBCHNFWNZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidine
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidine
• Synonyms: 4-(1H-imidazol-2-yl)-1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.667463
• LogD (pH = 7.4): 1.3904719
• Log P: 1.4357188
• Molar Refractivity: 93.7882 cm^3
• Polarizability: 36.26568 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -2.91
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3