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

• ChemBase ID: 863665
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C21H27N3O2/c1-16-22-9-13-23(16)10-6-17-7-11-24(12-8-17)21(25)19-14-18-4-2-3-5-20(18)26-15-19/h2-5,9,13,17,19H,6-8,10-12,14-15H2,1H3
• InChIKey: VETNMNNMTVMBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1715492
• LogD (pH = 7.4): 1.9393853
• Log P: 2.184462
• Molar Refractivity: 101.4425 cm^3
• Polarizability: 39.102272 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.32
• LOG S: -3.76
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4