5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one

• ChemBase ID: 597976
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCc1c[nH]nc1
• Canonical SMILES: O=C1CCC(CN1CCc1c[nH]nc1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-19(9-14-2-3-16-17(8-14)25-13-24-16)6-4-18(23)22(12-19)7-5-15-10-20-21-11-15/h2-3,8,10-11H,4-7,9,12-13H2,1H3,(H,20,21)
• InChIKey: PPJCDZWDGACKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3503923
• LogD (pH = 7.4): 2.3505316
• Log P: 2.3505335
• Molar Refractivity: 94.1432 cm^3
• Polarizability: 36.255753 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.5
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5