2-methoxy-5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 843469
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(cc[nH]1)C1CCN(Cc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C15H20N4O/c1-20-15-3-2-12(10-16-15)11-19-8-5-13(6-9-19)14-4-7-17-18-14/h2-4,7,10,13H,5-6,8-9,11H2,1H3,(H,17,18)
• InChIKey: QAYGKSYDIDDKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-methoxy-5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine
• Synonyms: 2-methoxy-5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64299005
• LogD (pH = 7.4): 1.1231197
• Log P: 1.8390127
• Molar Refractivity: 79.2956 cm^3
• Polarizability: 30.11536 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -1.07
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4