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

• ChemBase ID: 658792
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCC(CC1)CO)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCC(CC1)CO
• InChI: InChI=1S/C18H25N3O4/c1-2-25-10-9-21-16-4-3-14(11-15(16)19-18(21)24)17(23)20-7-5-13(12-22)6-8-20/h3-4,11,13,22H,2,5-10,12H2,1H3,(H,19,24)
• InChIKey: QOOUIUUAZDQBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.743741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5768938
• LogD (pH = 7.4): 0.5768921
• Log P: 0.576894
• Molar Refractivity: 96.3169 cm^3
• Polarizability: 35.639336 Å^3
• Polar Surface Area: 82.11 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: -0.21
• LOG S: -3.3
• Polar Surface Area: 87.56 Å^2
• Rotatable Bonds: 6