3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1H-imidazole-4-carbonyl)piperidine

• ChemBase ID: 455994
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)nc[nH]c1
• Canonical SMILES: O=C(c1nc[nH]c1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H21N3O2/c26-21(16-4-2-10-25(12-16)22(27)19-11-23-13-24-19)18-9-8-15-7-6-14-3-1-5-17(18)20(14)15/h1,3,5,8-9,11,13,16H,2,4,6-7,10,12H2,(H,23,24)
• InChIKey: IRXVHKAICSCOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1H-imidazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1H-imidazole-4-carbonyl)piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl[1-(1H-imidazol-4-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.85
• LOG S: -4.23
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 104.288 cm^3
• Polarizability: 40.256824 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.881822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0676887
• LogD (pH = 7.4): 3.0742445
• Log P: 3.0744693