1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 356623
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCn1cccn1
• InChI: InChI=1S/C24H25N3O2/c28-22(11-15-27-14-3-12-25-27)26-13-2-5-19(16-26)24(29)21-10-9-18-8-7-17-4-1-6-20(21)23(17)18/h1,3-4,6,9-10,12,14,19H,2,5,7-8,11,13,15-16H2
• InChIKey: AGPXTFFSGWDESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2922273
• LogD (pH = 7.4): 3.2923605
• Log P: 3.2923622
• Molar Refractivity: 124.1364 cm^3
• Polarizability: 44.150417 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -4.38
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5