[1-({1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase ID: 533752
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CO)CCC2)cc(no1)C(C)C
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C16H23N5O3/c1-11(2)14-6-15(24-18-14)16(23)20-5-3-4-12(7-20)8-21-9-13(10-22)17-19-21/h6,9,11-12,22H,3-5,7-8,10H2,1-2H3
• InChIKey: YMMRSLSOUQRTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC Traditional name: (1-{[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: [1-({1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9048605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6038217
• LogD (pH = 7.4): 0.6038232
• Log P: 0.60382336
• Molar Refractivity: 99.8365 cm^3
• Polarizability: 33.000553 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: -0.28
• LOG S: -2.7
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5