2-{[(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase ID: 410326
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C23H28N4O/c1-18-14-19(2)22(23(15-18)27-11-5-10-25-27)16-26-12-7-21(8-13-26)28-17-20-6-3-4-9-24-20/h3-6,9-11,14-15,21H,7-8,12-13,16-17H2,1-2H3
• InChIKey: LHWJGPUQRUOYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 2-{[(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• Synonyms: 2-[({1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31800473
• LogD (pH = 7.4): 1.8624346
• Log P: 3.5767624
• Molar Refractivity: 113.4538 cm^3
• Polarizability: 44.03241 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -2.46
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6