2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-N-tert-butylacetamide

• ChemBase ID: 703044
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(C1CN(CC(=O)NC(C)(C)C)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O4/c1-19(2,3)20-17(22)11-21-8-4-5-14(10-21)18(23)13-6-7-15-16(9-13)25-12-24-15/h6-7,9,14H,4-5,8,10-12H2,1-3H3,(H,20,22)
• InChIKey: QPSRUMRPYWDOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-N-tert-butylacetamide
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-N-tert-butylacetamide
• Synonyms: 2-[3-(1,3-benzodioxol-5-ylcarbonyl)piperidin-1-yl]-N-(tert-butyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45818946
• LogD (pH = 7.4): 1.6545124
• Log P: 1.7453365
• Molar Refractivity: 94.4091 cm^3
• Polarizability: 36.96113 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -3.8
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5