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

• ChemBase ID: 590120
• Molecular Formular: C24H24N2O2
• Molecular Mass: 372.45956
• Monoisotopic Mass: 372.18377802
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H24N2O2/c1-15-12-21(25-13-15)24(28)26-11-3-5-18(14-26)23(27)20-10-9-17-8-7-16-4-2-6-19(20)22(16)17/h2,4,6,9-10,12-13,18,25H,3,5,7-8,11,14H2,1H3
• InChIKey: NNCNMATZXPOWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine
• Synonyms: 1,2-dihydroacenaphthylen-5-yl{1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3203955
• LogD (pH = 7.4): 4.3203955
• Log P: 4.3203955
• Molar Refractivity: 111.3827 cm^3
• Polarizability: 42.927044 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.95
• LOG S: -5.54
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3