3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 347663
• Molecular Formular: C23H22FN3O3
• Molecular Mass: 407.4374832
• Monoisotopic Mass: 407.1645198
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22FN3O3/c24-19-5-1-3-15(9-19)22-18(11-25-26-22)13-27-8-2-4-17(12-27)23(28)16-6-7-20-21(10-16)30-14-29-20/h1,3,5-7,9-11,17H,2,4,8,12-14H2,(H,25,26)
• InChIKey: JPXOHOBTWMWGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine
• Synonyms: 1,3-benzodioxol-5-yl(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5308723
• LogD (pH = 7.4): 3.2954028
• Log P: 4.001095
• Molar Refractivity: 111.0806 cm^3
• Polarizability: 43.53012 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.02
• LOG S: -3.51
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5