3-{[(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase ID: 853519
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C23H28N4O/c1-17-5-6-20(12-18(17)2)23-21(14-25-26-23)15-27-10-7-22(8-11-27)28-16-19-4-3-9-24-13-19/h3-6,9,12-14,22H,7-8,10-11,15-16H2,1-2H3,(H,25,26)
• InChIKey: RGTGIFUQOXIWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 3-{[(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• Synonyms: 3-{[(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6156563
• LogD (pH = 7.4): 2.349536
• Log P: 3.7467318
• Molar Refractivity: 114.0659 cm^3
• Polarizability: 44.727764 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.19
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6