5-methyl-5-phenyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-2-one

• ChemBase ID: 606471
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC1(CC1)Cn1nccc1
• Canonical SMILES: O=C1CCC(CN1CC1(CC1)Cn1cccn1)(C)c1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-19(17-6-3-2-4-7-17)9-8-18(24)22(14-19)15-20(10-11-20)16-23-13-5-12-21-23/h2-7,12-13H,8-11,14-16H2,1H3
• InChIKey: PKXFOSHVROXCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-phenyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-2-one
• IUPAC Traditional name: 5-methyl-5-phenyl-1-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-2-one
• Synonyms: 5-methyl-5-phenyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.762768
• LogD (pH = 7.4): 2.7629013
• Log P: 2.762903
• Molar Refractivity: 105.5352 cm^3
• Polarizability: 36.739952 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: 2
• H Donor: 0
• Log P: 2.92
• LOG S: -4.96
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5