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

• ChemBase ID: 520308
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N4O/c24-19-6-2-10-22(19)17-7-12-21(13-8-17)15-16-4-1-5-18(14-16)23-11-3-9-20-23/h1,3-5,9,11,14,17H,2,6-8,10,12-13,15H2
• InChIKey: SYZHJPWEQOUQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• Synonyms: 1-{1-[3-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3917234
• LogD (pH = 7.4): 0.3600851
• Log P: 1.4811646
• Molar Refractivity: 95.58 cm^3
• Polarizability: 37.10178 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -2.86
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4