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

• ChemBase ID: 702793
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCn1nccc1
• Canonical SMILES: O=C1CCC(CN1CCn1cccn1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-19(12-15-3-4-16-17(11-15)25-14-24-16)6-5-18(23)21(13-19)9-10-22-8-2-7-20-22/h2-4,7-8,11H,5-6,9-10,12-14H2,1H3
• InChIKey: KSIJCMMKXBYMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2626634
• LogD (pH = 7.4): 2.2627945
• Log P: 2.2627962
• Molar Refractivity: 104.0806 cm^3
• Polarizability: 36.257088 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -4.5
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5