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

• ChemBase ID: 382214
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCC(CC1)OC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCC(CC1)OC
• InChI: InChI=1S/C18H25N3O4/c1-3-25-11-10-21-16-5-4-13(12-15(16)19-18(21)23)17(22)20-8-6-14(24-2)7-9-20/h4-5,12,14H,3,6-11H2,1-2H3,(H,19,23)
• InChIKey: GYFLYUGAHAVIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75941956
• LogD (pH = 7.4): 0.75941783
• Log P: 0.75941974
• Molar Refractivity: 96.2501 cm^3
• Polarizability: 35.709408 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -2.17
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 6