3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase ID: 416373
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C22H23FN4O2/c1-29-18-6-7-19(20(23)10-18)21-17(12-25-26-21)14-27-9-3-5-16(13-27)22(28)15-4-2-8-24-11-15/h2,4,6-8,10-12,16H,3,5,9,13-14H2,1H3,(H,25,26)
• InChIKey: KNHIFMIIGMBUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC Traditional name: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• Synonyms: (1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.200281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.939528
• LogD (pH = 7.4): 2.6073043
• Log P: 3.0025177
• Molar Refractivity: 109.62 cm^3
• Polarizability: 42.689354 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.18
• LOG S: -3.41
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5