2-(1,2-benzoxazol-3-yl)-1-(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 556120
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Cc2noc3c2cccc3)CC1)C(O)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(O)C)Cc1noc2c1cccc2
• InChI: InChI=1S/C19H23N5O3/c1-13(25)17-12-24(22-20-17)11-14-6-8-23(9-7-14)19(26)10-16-15-4-2-3-5-18(15)27-21-16/h2-5,12-14,25H,6-11H2,1H3
• InChIKey: QAKJDKRGPOAKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-1-(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-1-(4-{[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• Synonyms: 1-(1-{[1-(1,2-benzisoxazol-3-ylacetyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2210301
• LogD (pH = 7.4): 1.2210308
• Log P: 1.2210311
• Molar Refractivity: 110.7659 cm^3
• Polarizability: 38.80304 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -2.85
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5