2-(1,2-benzoxazol-3-yl)-1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 557547
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)Cc2noc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Cc1noc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-20(2,3)18-13-25(23-21-18)14-8-10-24(11-9-14)19(26)12-16-15-6-4-5-7-17(15)27-22-16/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: SRPMYPDUHKXVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]ethanone
• Synonyms: 3-{2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8084471
• LogD (pH = 7.4): 2.8084505
• Log P: 2.8084505
• Molar Refractivity: 113.4542 cm^3
• Polarizability: 40.015045 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -4.29
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4