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

• ChemBase ID: 624176
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCC(CC1)O)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCC(CC1)O
• InChI: InChI=1S/C17H23N3O4/c1-2-24-10-9-20-15-4-3-12(11-14(15)18-17(20)23)16(22)19-7-5-13(21)6-8-19/h3-4,11,13,21H,2,5-10H2,1H3,(H,18,23)
• InChIKey: BRWKIXYNBQMXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.56 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.77

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.742962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11629305
• LogD (pH = 7.4): 0.11629134
• Log P: 0.116293214
• Molar Refractivity: 91.4989 cm^3
• Polarizability: 33.807587 Å^3
• Polar Surface Area: 82.11 Å^2