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

• ChemBase ID: 818001
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1([nH]nc(c1)CN1CCC(CC1)OCc1ncccc1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCC(CC1)OCc1ccccn1)(C)C
• InChI: InChI=1S/C19H28N4O/c1-19(2,3)18-12-16(21-22-18)13-23-10-7-17(8-11-23)24-14-15-6-4-5-9-20-15/h4-6,9,12,17H,7-8,10-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: YSJHVRAIEPETGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6630365
• LogD (pH = 7.4): 2.1239169
• Log P: 2.3148146
• Molar Refractivity: 96.7183 cm^3
• Polarizability: 37.494366 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: 2.28
• LOG S: -1.23
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6