4-(3,4-difluorobenzoyl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 642135
• Molecular Formular: C20H23F2N3O2
• Molecular Mass: 375.4123264
• Monoisotopic Mass: 375.17583343
• SMILES: c1(C(=O)N2CCC(C(=O)c3cc(c(cc3)F)F)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H23F2N3O2/c1-3-8-25-12-16(13(2)23-25)20(27)24-9-6-14(7-10-24)19(26)15-4-5-17(21)18(22)11-15/h4-5,11-12,14H,3,6-10H2,1-2H3
• InChIKey: XSUFGALQMHIUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-difluorobenzoyl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-(3,4-difluorobenzoyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidine
• Synonyms: (3,4-difluorophenyl){1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.147762
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8224185
• LogD (pH = 7.4): 2.8225508
• Log P: 2.8225524
• Molar Refractivity: 110.3291 cm^3
• Polarizability: 36.56393 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -3.88
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5