3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 643842
• Molecular Formular: C26H31N3O
• Molecular Mass: 401.54384
• Monoisotopic Mass: 401.24671263
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)C
• InChI: InChI=1S/C26H31N3O/c1-4-29-18(3)24(17(2)27-29)16-28-14-6-8-21(15-28)26(30)23-13-12-20-11-10-19-7-5-9-22(23)25(19)20/h5,7,9,12-13,21H,4,6,8,10-11,14-16H2,1-3H3
• InChIKey: LAHGGFHWALMZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410799
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8727055
• LogD (pH = 7.4): 3.646078
• Log P: 4.566093
• Molar Refractivity: 134.7693 cm^3
• Polarizability: 47.953457 Å^3
• Polar Surface Area: 38.13 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: 4.84
• LOG S: -5.15
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4