2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 317016
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C18H23N5O3/c19-15(24)11-23-10-7-20-17(23)12-5-8-22(9-6-12)18(25)16-13-3-1-2-4-14(13)26-21-16/h7,10,12H,1-6,8-9,11H2,(H2,19,24)
• InChIKey: HCXRLIAMMFZDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.425057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23659873
• LogD (pH = 7.4): 0.38087577
• Log P: 0.40699548
• Molar Refractivity: 95.5087 cm^3
• Polarizability: 35.504375 Å^3
• Polar Surface Area: 107.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.19
• LOG S: -2.1
• Polar Surface Area: 107.25 Å^2
• Rotatable Bonds: 4