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

• ChemBase ID: 638924
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)CCCn2nccc2)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C19H25N3O2/c1-16-5-7-17(8-6-16)24-18-9-14-21(15-10-18)19(23)4-2-12-22-13-3-11-20-22/h3,5-8,11,13,18H,2,4,9-10,12,14-15H2,1H3
• InChIKey: FNSOTOZAOIRUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2106688
• LogD (pH = 7.4): 2.2108035
• Log P: 2.2108052
• Molar Refractivity: 105.1414 cm^3
• Polarizability: 36.223946 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.02
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6