1-{2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 397635
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(=O)n(cc[nH]1)CCN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)CCn1cc[nH]c1=O
• InChI: InChI=1S/C22H25N3O3/c1-28-20-7-6-16-13-18(5-4-17(16)14-20)21(26)19-3-2-9-24(15-19)11-12-25-10-8-23-22(25)27/h4-8,10,13-14,19H,2-3,9,11-12,15H2,1H3,(H,23,27)
• InChIKey: UQLWDCGIUQWQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 1-{2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethyl}-3H-imidazol-2-one
• Synonyms: 1-{2-[3-(6-methoxy-2-naphthoyl)piperidin-1-yl]ethyl}-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.859595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45941052
• LogD (pH = 7.4): 2.1782577
• Log P: 2.689508
• Molar Refractivity: 108.2188 cm^3
• Polarizability: 42.834103 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.43
• LOG S: -5.75
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 6