1-[4-(4-chlorophenoxy)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 334770
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H22ClN3O2/c19-15-4-6-16(7-5-15)24-17-8-10-22(11-9-17)18(23)3-1-2-14-12-20-21-13-14/h4-7,12-13,17H,1-3,8-11H2,(H,20,21)
• InChIKey: JZFUDBTWRSBKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 4-(4-chlorophenoxy)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.700837
• LogD (pH = 7.4): 2.700979
• Log P: 2.700981
• Molar Refractivity: 94.6596 cm^3
• Polarizability: 36.33347 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -4.58
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6