1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 638905
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)Cn1ccnc1
• InChI: InChI=1S/C23H23N3O2/c27-21(14-25-12-10-24-15-25)26-11-2-4-18(13-26)23(28)20-9-8-17-7-6-16-3-1-5-19(20)22(16)17/h1,3,5,8-10,12,15,18H,2,4,6-7,11,13-14H2
• InChIKey: QGQNNNDHGANRFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(imidazol-1-yl)ethanone
• Synonyms: 1,2-dihydro-5-acenaphthylenyl[1-(1H-imidazol-1-ylacetyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.30997
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2088852
• LogD (pH = 7.4): 2.6733186
• Log P: 2.7326956
• Molar Refractivity: 108.3851 cm^3
• Polarizability: 42.311314 Å^3
• Polar Surface Area: 55.2 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: 3.21
• LOG S: -3.67
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4