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

• ChemBase ID: 403273
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c([nH]nc1C)C)CCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1CCc1c(C)n[nH]c1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O3/c1-14-17(15(2)23-22-14)7-9-24-12-21(3,8-6-20(24)25)11-16-4-5-18-19(10-16)27-13-26-18/h4-5,10H,6-9,11-13H2,1-3H3,(H,22,23)
• InChIKey: OVKHCGOCKSLSCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.678072
• LogD (pH = 7.4): 2.6814222
• Log P: 2.681465
• Molar Refractivity: 103.8844 cm^3
• Polarizability: 39.775433 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: 3.81
• LOG S: -5.64
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5