3-[({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase ID: 338712
• Molecular Formular: C14H25N3O2
• Molecular Mass: 267.3672
• Monoisotopic Mass: 267.19467706
• SMILES: n1oc(cc1CC(C)C)CNCC1(O)CNCCC1
• Canonical SMILES: CC(Cc1noc(c1)CNCC1(O)CCCNC1)C
• InChI: InChI=1S/C14H25N3O2/c1-11(2)6-12-7-13(19-17-12)8-16-10-14(18)4-3-5-15-9-14/h7,11,15-16,18H,3-6,8-10H2,1-2H3
• InChIKey: BLCQIPJVTBNKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC Traditional name: 3-[({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)methyl]piperidin-3-ol
• Synonyms: 3-({[(3-isobutylisoxazol-5-yl)methyl]amino}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058737
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3917525
• LogD (pH = 7.4): -1.6882204
• Log P: 0.71446276
• Molar Refractivity: 75.111 cm^3
• Polarizability: 29.430895 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.69
• LOG S: -0.73
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 6