3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 727249
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H25N3O2/c1-2-27-15-19(13-25-27)24(29)26-12-4-6-18(14-26)23(28)21-11-10-17-9-8-16-5-3-7-20(21)22(16)17/h3,5,7,10-11,13,15,18H,2,4,6,8-9,12,14H2,1H3
• InChIKey: WEELRGWTSIUJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1-ethylpyrazole-4-carbonyl)piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.306246
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5917442
• LogD (pH = 7.4): 3.5917568
• Log P: 3.591757
• Molar Refractivity: 125.3572 cm^3
• Polarizability: 43.853367 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.74
• LOG S: -5.21
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3