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

• ChemBase ID: 569698
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(nc2c(o1)cccc2)N1CC(Cn2nnc(c2)CO)CCC1
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C16H19N5O2/c22-11-13-10-21(19-18-13)9-12-4-3-7-20(8-12)16-17-14-5-1-2-6-15(14)23-16/h1-2,5-6,10,12,22H,3-4,7-9,11H2
• InChIKey: KMCSQZQLWSNOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: (1-{[1-(1,3-benzoxazol-2-yl)-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): 1.7853011
• LogD (pH = 7.4): 1.7853054
• Log P: 1.7853056
• Molar Refractivity: 96.4193 cm^3
• Polarizability: 33.18814 Å^3
• Polar Surface Area: 80.21 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: 1.05
• LOG S: -2.38
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 4