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

• ChemBase ID: 465573
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCC(C#N)CC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCC(CC1)C#N
• InChI: InChI=1S/C18H22N4O3/c1-2-25-10-9-22-16-4-3-14(11-15(16)20-18(22)24)17(23)21-7-5-13(12-19)6-8-21/h3-4,11,13H,2,5-10H2,1H3,(H,20,24)
• InChIKey: YIYNHHZCAQHMOJ-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-carbonitrile
• IUPAC Traditional name: 1-[1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carbonyl]piperidine-4-carbonitrile
• Synonyms: 1-{[1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]carbonyl}piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.929293
• LogD (pH = 7.4): 0.92929125
• Log P: 0.92929316
• Molar Refractivity: 95.1358 cm^3
• Polarizability: 34.861458 Å^3
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -3.52
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 5