ethyl 3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase ID: 701516
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O6/c1-2-25-17(22)7-8-20-19(24)21-9-3-4-14(11-21)18(23)13-5-6-15-16(10-13)27-12-26-15/h5-6,10,14H,2-4,7-9,11-12H2,1H3,(H,20,24)
• InChIKey: PQKPCDBLAXMXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonylamino]propanoate
• Synonyms: ethyl N-{[3-(1,3-benzodioxol-5-ylcarbonyl)-1-piperidinyl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.563209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.131383
• LogD (pH = 7.4): 1.131383
• Log P: 1.1313831
• Molar Refractivity: 95.9463 cm^3
• Polarizability: 37.41837 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.7
• LOG S: -3.98
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5