3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 545022
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C26H27N3O2/c30-25(20-13-12-17-11-10-16-5-3-8-19(20)23(16)17)18-6-4-14-29(15-18)26(31)24-21-7-1-2-9-22(21)27-28-24/h3,5,8,12-13,18H,1-2,4,6-7,9-11,14-15H2,(H,27,28)
• InChIKey: INKZSNUJDWKBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 1,2-dihydro-5-acenaphthylenyl[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.33324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.357342
• LogD (pH = 7.4): 4.3573937
• Log P: 4.3574443
• Molar Refractivity: 122.3285 cm^3
• Polarizability: 46.731445 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.43
• LOG S: -6.08
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3