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

• ChemBase ID: 514583
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25N3O5/c1-2-24-17(22)7-8-19-18(23)21-9-3-4-14(11-21)20-13-5-6-15-16(10-13)26-12-25-15/h5-6,10,14,20H,2-4,7-9,11-12H2,1H3,(H,19,23)
• InChIKey: YCFKVGMOLDBGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.843084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.804676
• LogD (pH = 7.4): 0.88703096
• Log P: 0.8881894
• Molar Refractivity: 95.3953 cm^3
• Polarizability: 36.645466 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -4.79
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5