N-(2-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]piperidin-3-yl}ethyl)acetamide

• ChemBase ID: 696812
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CC(CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC1CCCN(C1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H25N3O3/c1-14(22)19-9-8-15-5-4-10-20(13-15)11-12-21-16-6-2-3-7-17(16)24-18(21)23/h2-3,6-7,15H,4-5,8-13H2,1H3,(H,19,22)
• InChIKey: HNYMLJUFTAHQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]piperidin-3-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-3-yl}ethyl)acetamide
• Synonyms: N-(2-{1-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]piperidin-3-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.512259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7156026
• LogD (pH = 7.4): 0.03771294
• Log P: 1.149531
• Molar Refractivity: 91.6438 cm^3
• Polarizability: 35.57779 Å^3
• Polar Surface Area: 61.88 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: 1.46
• LOG S: -2.86
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 6