3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 559042
• Molecular Formular: C29H26N2O3
• Molecular Mass: 450.52834
• Monoisotopic Mass: 450.1943427
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C29H26N2O3/c1-30-17-24(28(33)23-8-2-3-10-25(23)30)29(34)31-15-5-7-20(16-31)27(32)22-14-13-19-12-11-18-6-4-9-21(22)26(18)19/h2-4,6,8-10,13-14,17,20H,5,7,11-12,15-16H2,1H3
• InChIKey: YPWBQFKXJHRSRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1-methylquinolin-4-one
• Synonyms: 3-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-1-methyl-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.30624
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5493617
• LogD (pH = 7.4): 4.5493655
• Log P: 4.5493655
• Molar Refractivity: 133.7188 cm^3
• Polarizability: 51.248756 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -5.96
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 3