3-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 550944
• Molecular Formular: C22H22ClN3O3
• Molecular Mass: 411.88138
• Monoisotopic Mass: 411.13496926
• SMILES: c1(nc(c(o1)C)CN1C(c2cnccc2)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1cccnc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H22ClN3O3/c1-14-18(12-26-8-3-2-6-19(26)15-5-4-7-24-11-15)25-22(29-14)16-9-20-21(10-17(16)23)28-13-27-20/h4-5,7,9-11,19H,2-3,6,8,12-13H2,1H3
• InChIKey: IXKQCQXMEJSCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 3-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• Synonyms: 3-(1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9325526
• LogD (pH = 7.4): 3.5163472
• Log P: 3.8065495
• Molar Refractivity: 119.8788 cm^3
• Polarizability: 43.23923 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.55
• LOG S: -2.81
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 4