1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine

• ChemBase ID: 346941
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CCC(N2CCCCC2)CC1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C22H32N4O2/c1-27-19-6-7-20(21(14-19)28-2)22-17(15-23-24-22)16-25-12-8-18(9-13-25)26-10-4-3-5-11-26/h6-7,14-15,18H,3-5,8-13,16H2,1-2H3,(H,23,24)
• InChIKey: DCSXPJPLPZMDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine
• IUPAC Traditional name: 1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine
• Synonyms: 1'-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8629763
• LogD (pH = 7.4): -0.031491034
• Log P: 2.813732
• Molar Refractivity: 113.5718 cm^3
• Polarizability: 44.99205 Å^3
• Polar Surface Area: 53.62 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: 2.49
• LOG S: -2.65
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 4