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

• ChemBase ID: 826640
• Molecular Formular: C23H24ClN3O4
• Molecular Mass: 441.90736
• Monoisotopic Mass: 441.14553394
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCc1ncccc1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)OCc1ccccn1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H24ClN3O4/c1-15-20(26-23(31-15)18-10-21-22(11-19(18)24)30-14-29-21)12-27-8-5-17(6-9-27)28-13-16-4-2-3-7-25-16/h2-4,7,10-11,17H,5-6,8-9,12-14H2,1H3
• InChIKey: QUMCYRTVLKHVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8138216
• LogD (pH = 7.4): 2.5054185
• Log P: 2.9390743
• Molar Refractivity: 126.0199 cm^3
• Polarizability: 45.786976 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.39
• LOG S: -3.63
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 6