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

• ChemBase ID: 833728
• Molecular Formular: C22H26ClN3O4
• Molecular Mass: 431.91254
• Monoisotopic Mass: 431.16118401
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCCC2)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H26ClN3O4/c1-14-18(12-25-8-4-15(5-9-25)22(27)26-6-2-3-7-26)24-21(30-14)16-10-19-20(11-17(16)23)29-13-28-19/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: LNYWFUKDXIBAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1-pyrrolidinylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.39227536
• LogD (pH = 7.4): 2.0770698
• Log P: 2.5089333
• Molar Refractivity: 123.1494 cm^3
• Polarizability: 44.268673 Å^3
• Polar Surface Area: 68.04 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: 1.39
• LOG S: -2.36
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 4