1-[1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl]piperidine-4-carboxamide

• ChemBase ID: 730761
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCC(C(=O)N)CC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C18H24N4O4/c1-2-26-10-9-22-15-4-3-13(11-14(15)20-18(22)25)17(24)21-7-5-12(6-8-21)16(19)23/h3-4,11-12H,2,5-10H2,1H3,(H2,19,23)(H,20,25)
• InChIKey: RAJAADFWWYCYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carbonyl]piperidine-4-carboxamide
• Synonyms: 1-{[1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]carbonyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.743994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06440144
• LogD (pH = 7.4): 0.06439979
• Log P: 0.06440165
• Molar Refractivity: 97.9787 cm^3
• Polarizability: 36.253082 Å^3
• Polar Surface Area: 104.97 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: -1.0
• LOG S: -2.52
• Polar Surface Area: 110.42 Å^2
• Rotatable Bonds: 6