1-(2-ethoxyethyl)-5-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 418263
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCC(CC1)CCO)cc2)CCOCC
• Canonical SMILES: OCCC1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c(=O)n2CCOCC
• InChI: InChI=1S/C19H27N3O4/c1-2-26-12-10-22-17-4-3-15(13-16(17)20-19(22)25)18(24)21-8-5-14(6-9-21)7-11-23/h3-4,13-14,23H,2,5-12H2,1H3,(H,20,25)
• InChIKey: FCYVACVKKHISNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-5-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(2-ethoxyethyl)-5-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(2-ethoxyethyl)-5-{[4-(2-hydroxyethyl)piperidin-1-yl]carbonyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94350874
• LogD (pH = 7.4): 0.943507
• Log P: 0.9435089
• Molar Refractivity: 100.9949 cm^3
• Polarizability: 37.47235 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.01
• LOG S: -2.51
• Polar Surface Area: 87.56 Å^2
• Rotatable Bonds: 7