1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]pentane-1,2-dione

• ChemBase ID: 326613
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: N1(C(=O)C(=O)CCC)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CCCC(=O)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C23H25NO3/c1-2-5-20(25)23(27)24-13-4-7-17(14-24)22(26)19-12-11-16-10-9-15-6-3-8-18(19)21(15)16/h3,6,8,11-12,17H,2,4-5,7,9-10,13-14H2,1H3
• InChIKey: SPOOPAUFYQKEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]pentane-1,2-dione
• IUPAC Traditional name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]pentane-1,2-dione
• Synonyms: 1-[3-(1,2-dihydroacenaphthylen-5-ylcarbonyl)piperidin-1-yl]-1-oxopentan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.304855
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.387239
• LogD (pH = 7.4): 4.387239
• Log P: 4.387239
• Molar Refractivity: 105.6086 cm^3
• Polarizability: 41.50124 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -6.01
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5