4-(1H-pyrazol-4-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]butan-1-one

• ChemBase ID: 478215
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H24N4O2/c23-18(8-3-5-15-11-20-21-12-15)22-10-4-7-17(13-22)24-14-16-6-1-2-9-19-16/h1-2,6,9,11-12,17H,3-5,7-8,10,13-14H2,(H,20,21)
• InChIKey: FOGTVXBEAXLZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]butan-1-one
• Synonyms: 2-[({1-[4-(1H-pyrazol-4-yl)butanoyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4433032
• LogD (pH = 7.4): 1.4514812
• Log P: 1.4515866
• Molar Refractivity: 92.0588 cm^3
• Polarizability: 35.419167 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -1.25
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7