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

• ChemBase ID: 834203
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2noc3c2cccc3)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c20-17(25)12-24-10-7-21-19(24)13-5-8-23(9-6-13)18(26)11-15-14-3-1-2-4-16(14)27-22-15/h1-4,7,10,13H,5-6,8-9,11-12H2,(H2,20,25)
• InChIKey: YZHPIDPOVBYOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4539034
• LogD (pH = 7.4): 0.16357115
• Log P: 0.18969087
• Molar Refractivity: 98.3741 cm^3
• Polarizability: 38.51362 Å^3
• Polar Surface Area: 107.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.32
• LOG S: -2.92
• Polar Surface Area: 107.25 Å^2
• Rotatable Bonds: 5