1-[(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 752527
• Molecular Formular: C28H34N4O
• Molecular Mass: 442.59576
• Monoisotopic Mass: 442.27326173
• SMILES: n1(nc(c(c1)CN1CCC(CN2C(=O)CCC2)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C28H34N4O/c1-21-10-11-22(2)26(17-21)32-20-25(28(29-32)24-7-4-3-5-8-24)19-30-15-12-23(13-16-30)18-31-14-6-9-27(31)33/h3-5,7-8,10-11,17,20,23H,6,9,12-16,18-19H2,1-2H3
• InChIKey: YBTMZNSUVJJHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-[(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8856921
• LogD (pH = 7.4): 3.544157
• Log P: 5.0016837
• Molar Refractivity: 135.2446 cm^3
• Polarizability: 53.500404 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.92
• LOG S: -5.08
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6