5-(4,4-difluoropiperidine-1-carbonyl)-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 625058
• Molecular Formular: C17H21F2N3O3
• Molecular Mass: 353.3637464
• Monoisotopic Mass: 353.15509799
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCC(CC1)(F)F)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C17H21F2N3O3/c1-2-25-10-9-22-14-4-3-12(11-13(14)20-16(22)24)15(23)21-7-5-17(18,19)6-8-21/h3-4,11H,2,5-10H2,1H3,(H,20,24)
• InChIKey: WZMXPXXONBXVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,4-difluoropiperidine-1-carbonyl)-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(4,4-difluoropiperidine-1-carbonyl)-1-(2-ethoxyethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 5-[(4,4-difluoropiperidin-1-yl)carbonyl]-1-(2-ethoxyethyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8679575
• LogD (pH = 7.4): 1.8679558
• Log P: 1.8679576
• Molar Refractivity: 89.3772 cm^3
• Polarizability: 32.719883 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.41
• LOG S: -2.73
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 5