3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine

• ChemBase ID: 481573
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H27N3O3/c26-22(17-6-7-19-20(13-17)28-12-11-27-19)25-9-2-5-18(15-25)21-23-8-10-24(21)14-16-3-1-4-16/h6-8,10,13,16,18H,1-5,9,11-12,14-15H2
• InChIKey: XXCMJBJMHJCZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine
• IUPAC Traditional name: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine
• Synonyms: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9967599
• LogD (pH = 7.4): 2.6346138
• Log P: 2.663397
• Molar Refractivity: 106.3646 cm^3
• Polarizability: 40.762024 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: 3.01
• LOG S: -4.55
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4