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

• ChemBase ID: 503521
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(CN2C(=O)CCC(C2)(Cc2cc3c(OCO3)cc2)C)c([nH]nc1C)C
• Canonical SMILES: O=C1CCC(CN1Cc1c(C)n[nH]c1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3/c1-13-16(14(2)22-21-13)10-23-11-20(3,7-6-19(23)24)9-15-4-5-17-18(8-15)26-12-25-17/h4-5,8H,6-7,9-12H2,1-3H3,(H,21,22)
• InChIKey: LORNBIYXJUWOHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3899856
• LogD (pH = 7.4): 2.3927681
• Log P: 2.392804
• Molar Refractivity: 99.1294 cm^3
• Polarizability: 37.9354 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -5.12
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4