3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(oxan-4-yl)piperidine

• ChemBase ID: 841308
• Molecular Formular: C23H27NO2
• Molecular Mass: 349.46598
• Monoisotopic Mass: 349.20417911
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C23H27NO2/c25-23(18-4-2-12-24(15-18)19-10-13-26-14-11-19)21-9-8-17-7-6-16-3-1-5-20(21)22(16)17/h1,3,5,8-9,18-19H,2,4,6-7,10-15H2
• InChIKey: LITNMXPYSJKYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(oxan-4-yl)piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(oxan-4-yl)piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.411556
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40392014
• LogD (pH = 7.4): 1.9017894
• Log P: 3.6872063
• Molar Refractivity: 105.239 cm^3
• Polarizability: 41.75012 Å^3
• Polar Surface Area: 29.54 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: 3.44
• LOG S: -3.28
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3