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

• ChemBase ID: 648570
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: C1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)(CC1)C(=O)N
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C23H24N2O3/c24-21(27)23(10-11-23)22(28)25-12-2-4-16(13-25)20(26)18-9-8-15-7-6-14-3-1-5-17(18)19(14)15/h1,3,5,8-9,16H,2,4,6-7,10-13H2,(H2,24,27)
• InChIKey: LUZDXZAPWQROFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• Synonyms: 1-{[3-(1,2-dihydroacenaphthylen-5-ylcarbonyl)piperidin-1-yl]carbonyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.73881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.673475
• LogD (pH = 7.4): 2.673475
• Log P: 2.673475
• Molar Refractivity: 106.4743 cm^3
• Polarizability: 41.898506 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -4.9
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 4