3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine

• ChemBase ID: 680288
• Molecular Formular: C18H19NO
• Molecular Mass: 265.34956
• Monoisotopic Mass: 265.14666423
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CNCCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCNC1
• InChI: InChI=1S/C18H19NO/c20-18(14-4-2-10-19-11-14)16-9-8-13-7-6-12-3-1-5-15(16)17(12)13/h1,3,5,8-9,14,19H,2,4,6-7,10-11H2
• InChIKey: LXHCQOSHQAVNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine
• Synonyms: 1,2-dihydroacenaphthylen-5-yl(piperidin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.458832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18087898
• LogD (pH = 7.4): 1.3289961
• Log P: 3.3429723
• Molar Refractivity: 81.4688 cm^3
• Polarizability: 32.611965 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.83
• LOG S: -4.51
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2