4-benzyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine

• ChemBase ID: 732066
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: n1c(cc(o1)C)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: Cc1onc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H22N2O/c1-14-11-17(18-20-14)13-19-9-7-16(8-10-19)12-15-5-3-2-4-6-15/h2-6,11,16H,7-10,12-13H2,1H3
• InChIKey: MVUHAVNVFXKBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine
• IUPAC Traditional name: 4-benzyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine
• Synonyms: 4-benzyl-1-[(5-methyl-3-isoxazolyl)methyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.35
• LOG S: -3.03
• Polar Surface Area: 29.27 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.204018
• LogD (pH = 7.4): 2.8730445
• Log P: 3.275979
• Molar Refractivity: 82.0568 cm^3
• Polarizability: 31.286201 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4