3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2-methylpyridine

• ChemBase ID: 452068
• Molecular Formular: C25H24N2O2
• Molecular Mass: 384.47026
• Monoisotopic Mass: 384.18377802
• SMILES: C(=O)(N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)c1c(nccc1)C
• Canonical SMILES: Cc1ncccc1C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H24N2O2/c1-16-20(8-3-13-26-16)25(29)27-14-4-6-19(15-27)24(28)22-12-11-18-10-9-17-5-2-7-21(22)23(17)18/h2-3,5,7-8,11-13,19H,4,6,9-10,14-15H2,1H3
• InChIKey: VHEOWDFDIGMRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2-methylpyridine
• IUPAC Traditional name: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2-methylpyridine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[(2-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.306253
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6762075
• LogD (pH = 7.4): 3.7201939
• Log P: 3.7207868
• Molar Refractivity: 114.1398 cm^3
• Polarizability: 44.32245 Å^3
• Polar Surface Area: 50.27 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: 3.98
• LOG S: -5.3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3