2-(2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)pyridine

• ChemBase ID: 606741
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(CN2C(CCc3ncccc3)CCCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1CN1CCCCC1CCc1ccccn1)C
• InChI: InChI=1S/C18H25N3O/c1-14-18(15(2)22-20-14)13-21-12-6-4-8-17(21)10-9-16-7-3-5-11-19-16/h3,5,7,11,17H,4,6,8-10,12-13H2,1-2H3
• InChIKey: PPVQAVVKSNZNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)pyridine
• IUPAC Traditional name: 2-(2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)pyridine
• Synonyms: 2-(2-{1-[(3,5-dimethylisoxazol-4-yl)methyl]piperidin-2-yl}ethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5725999
• LogD (pH = 7.4): 1.07149
• Log P: 2.6341991
• Molar Refractivity: 88.984 cm^3
• Polarizability: 33.982166 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -1.25
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5