2-[2-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyridine

• ChemBase ID: 610954
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: n1c(occ1CN1C(CCc2ncccc2)CCCC1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1CCCCC1CCc1ccccn1)C
• InChI: InChI=1S/C19H27N3O/c1-15(2)19-21-17(14-23-19)13-22-12-6-4-8-18(22)10-9-16-7-3-5-11-20-16/h3,5,7,11,14-15,18H,4,6,8-10,12-13H2,1-2H3
• InChIKey: KDIAYMMHMRJENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0624084
• LogD (pH = 7.4): 2.8130176
• Log P: 3.3286724
• Molar Refractivity: 91.6301 cm^3
• Polarizability: 35.9027 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -1.4
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 6