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

• ChemBase ID: 500311
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-2-22-12-9-21-19(22)15-7-10-23(11-8-15)20(24)17-13-16-5-3-4-6-18(16)25-14-17/h3-6,9,12,15,17H,2,7-8,10-11,13-14H2,1H3
• InChIKey: VLKNXPPAPYCOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1-ethylimidazol-2-yl)piperidine
• Synonyms: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4913677
• LogD (pH = 7.4): 2.1430733
• Log P: 2.1738741
• Molar Refractivity: 96.9703 cm^3
• Polarizability: 37.336857 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.71
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3