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

• ChemBase ID: 667129
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)C2Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C21H27N3O3/c1-3-23-12-9-22-20(23)15-7-10-24(11-8-15)21(25)17-13-16-5-4-6-18(26-2)19(16)27-14-17/h4-6,9,12,15,17H,3,7-8,10-11,13-14H2,1-2H3
• InChIKey: NBRBEVMDBGDRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3336964
• LogD (pH = 7.4): 1.985402
• Log P: 2.016203
• Molar Refractivity: 103.4335 cm^3
• Polarizability: 39.86231 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -3.78
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4