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

• ChemBase ID: 317637
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H25N3O/c1-15-6-2-3-9-18(15)17-8-5-11-22(14-17)19(23)10-4-7-16-12-20-21-13-16/h2-3,6,9,12-13,17H,4-5,7-8,10-11,14H2,1H3,(H,20,21)
• InChIKey: NKPVRXGTURCRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylphenyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2-methylphenyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 3-(2-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3071454
• LogD (pH = 7.4): 3.3072875
• Log P: 3.3072894
• Molar Refractivity: 93.6204 cm^3
• Polarizability: 35.54958 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.47
• LOG S: -4.44
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5