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

• ChemBase ID: 480754
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H24N4O2/c23-18(5-1-3-15-12-20-21-13-15)22-9-6-17(7-10-22)24-14-16-4-2-8-19-11-16/h2,4,8,11-13,17H,1,3,5-7,9-10,14H2,(H,20,21)
• InChIKey: MPKOJVKEURRFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8524187
• LogD (pH = 7.4): 0.9118845
• Log P: 0.91271174
• Molar Refractivity: 92.8018 cm^3
• Polarizability: 35.418056 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: 1.19
• LOG S: -1.31
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7