3-(3,4-dimethoxybenzoyl)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 339860
• Molecular Formular: C24H26FN3O3
• Molecular Mass: 423.4799432
• Monoisotopic Mass: 423.19581993
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C24H26FN3O3/c1-30-21-10-7-17(12-22(21)31-2)24(29)18-4-3-11-28(14-18)15-19-13-26-27-23(19)16-5-8-20(25)9-6-16/h5-10,12-13,18H,3-4,11,14-15H2,1-2H3,(H,26,27)
• InChIKey: JKPCJILJQHFNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine
• Synonyms: (3,4-dimethoxyphenyl)(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5632136
• LogD (pH = 7.4): 3.3307626
• Log P: 4.0625186
• Molar Refractivity: 118.2401 cm^3
• Polarizability: 46.09783 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.12
• LOG S: -3.88
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5