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

• ChemBase ID: 620253
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)NCCC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H23FN4O3/c1-2-26-16(24)8-9-20-18(25)23-10-4-3-5-15(23)17-21-13-7-6-12(19)11-14(13)22-17/h6-7,11,15H,2-5,8-10H2,1H3,(H,20,25)(H,21,22)
• InChIKey: UNAJDSUSKPRWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4657545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7048212
• LogD (pH = 7.4): 1.8122078
• Log P: 1.8138145
• Molar Refractivity: 93.0882 cm^3
• Polarizability: 36.974827 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -4.11
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6