2-{2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 577738
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(nc2c(o1)cccc2)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C17H19N5O2/c18-15(23)11-22-10-7-19-16(22)12-5-8-21(9-6-12)17-20-13-3-1-2-4-14(13)24-17/h1-4,7,10,12H,5-6,8-9,11H2,(H2,18,23)
• InChIKey: PRKQJAMWWSEORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34286863
• LogD (pH = 7.4): 1.1607014
• Log P: 1.2811729
• Molar Refractivity: 88.6202 cm^3
• Polarizability: 34.661835 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.37
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4