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

• ChemBase ID: 830689
• Molecular Formular: C18H22N2O6
• Molecular Mass: 362.37708
• Monoisotopic Mass: 362.14778643
• SMILES: N1(C(=O)NCC(=O)OCC)CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O6/c1-2-24-16(21)9-19-18(23)20-7-3-4-13(10-20)17(22)12-5-6-14-15(8-12)26-11-25-14/h5-6,8,13H,2-4,7,9-11H2,1H3,(H,19,23)
• InChIKey: QWMSPCUBEHWBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.14202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89437026
• LogD (pH = 7.4): 0.8943702
• Log P: 0.89437026
• Molar Refractivity: 91.2469 cm^3
• Polarizability: 35.590492 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.51
• LOG S: -3.74
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 4