[3-(2-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}ethyl)-1,2,4-oxadiazol-5-yl]methanol

• ChemBase ID: 860101
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(nc2c(o1)cccc2)N1CCC(CC1)NCCc1nc(on1)CO
• Canonical SMILES: OCc1onc(n1)CCNC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C17H21N5O3/c23-11-16-20-15(21-25-16)5-8-18-12-6-9-22(10-7-12)17-19-13-3-1-2-4-14(13)24-17/h1-4,12,18,23H,5-11H2
• InChIKey: VKXMHORJEPSJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}ethyl)-1,2,4-oxadiazol-5-yl]methanol
• IUPAC Traditional name: [3-(2-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}ethyl)-1,2,4-oxadiazol-5-yl]methanol
• Synonyms: [3-(2-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}ethyl)-1,2,4-oxadiazol-5-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.849004
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6891235
• LogD (pH = 7.4): -0.47813293
• Log P: 1.5851758
• Molar Refractivity: 92.3631 cm^3
• Polarizability: 35.75038 Å^3
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.01
• LOG S: -1.56
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 6