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

• ChemBase ID: 680250
• Molecular Formular: C19H21NO
• Molecular Mass: 279.37614
• Monoisotopic Mass: 279.1623143
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C19H21NO/c1-20-11-3-5-15(12-20)19(21)17-10-9-14-8-7-13-4-2-6-16(17)18(13)14/h2,4,6,9-10,15H,3,5,7-8,11-12H2,1H3
• InChIKey: QVDSOGCQKCOFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-methylpiperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-methylpiperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl(1-methyl-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.419468
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.953038
• LogD (pH = 7.4): 2.7201943
• Log P: 3.7260203
• Molar Refractivity: 86.7635 cm^3
• Polarizability: 34.458992 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.02
• LOG S: -2.8
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2