3-(2,5-difluorobenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase ID: 645868
• Molecular Formular: C20H25F2N3O
• Molecular Mass: 361.4288064
• Monoisotopic Mass: 361.19656888
• SMILES: c1(C(=O)C2CN(Cc3n[nH]c(c3)CC(C)C)CCC2)c(ccc(c1)F)F
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)C(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C20H25F2N3O/c1-13(2)8-16-10-17(24-23-16)12-25-7-3-4-14(11-25)20(26)18-9-15(21)5-6-19(18)22/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,23,24)
• InChIKey: GBKOCULNHUJXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-difluorobenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 3-(2,5-difluorobenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• Synonyms: (2,5-difluorophenyl){1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3195095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2615776
• LogD (pH = 7.4): 3.997276
• Log P: 4.022631
• Molar Refractivity: 99.067 cm^3
• Polarizability: 37.098057 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -4.56
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5