ethyl 2-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-2-yl}acetate

• ChemBase ID: 390414
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N3O4/c1-2-26-18(24)13-14-7-5-6-11-21(14)17(23)10-12-22-16-9-4-3-8-15(16)20-19(22)25/h3-4,8-9,14H,2,5-7,10-13H2,1H3,(H,20,25)
• InChIKey: GLXXIAIWMFEGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoyl]piperidin-2-yl}acetate
• Synonyms: ethyl {1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6736455
• LogD (pH = 7.4): 1.6736443
• Log P: 1.6736456
• Molar Refractivity: 97.6242 cm^3
• Polarizability: 37.143272 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.59
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 7