1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 381079
• Molecular Formular: C23H24N4OS
• Molecular Mass: 404.52786
• Monoisotopic Mass: 404.16708241
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1C(c2nccs2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCCCC1c1nccs1
• InChI: InChI=1S/C23H24N4OS/c1-28-20-8-7-16-12-18(6-5-17(16)13-20)22-19(14-25-26-22)15-27-10-3-2-4-21(27)23-24-9-11-29-23/h5-9,11-14,21H,2-4,10,15H2,1H3,(H,25,26)
• InChIKey: FCVFFOAJPNHQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.662449
• LogD (pH = 7.4): 4.277414
• Log P: 4.6024623
• Molar Refractivity: 117.001 cm^3
• Polarizability: 47.364483 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.26
• LOG S: -4.37
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4