3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase ID: 371839
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1cc(n(n1)C)C)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H25N3O2/c1-15-13-21(25-26(15)2)24(29)27-12-4-6-18(14-27)23(28)20-11-10-17-9-8-16-5-3-7-19(20)22(16)17/h3,5,7,10-11,13,18H,4,6,8-9,12,14H2,1-2H3
• InChIKey: CXJLBASCOIWSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1,5-dimethylpyrazole-3-carbonyl)piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.305552
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8203568
• LogD (pH = 7.4): 3.8203607
• Log P: 3.8203607
• Molar Refractivity: 125.3863 cm^3
• Polarizability: 43.777626 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.48
• LOG S: -5.52
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3