3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 670019
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: c1(nc(c(o1)C)CN1C(c2cnccc2)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1cccnc1)c1ccccc1Cl
• InChI: InChI=1S/C21H22ClN3O/c1-15-19(24-21(26-15)17-8-2-3-9-18(17)22)14-25-12-5-4-10-20(25)16-7-6-11-23-13-16/h2-3,6-9,11,13,20H,4-5,10,12,14H2,1H3
• InChIKey: HYVOSKQELFOCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2697394
• LogD (pH = 7.4): 3.8726046
• Log P: 4.183316
• Molar Refractivity: 114.1119 cm^3
• Polarizability: 40.767666 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -3.8
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4