4-(4-chlorophenoxy)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 420732
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c12c(N3CCC(CC3)Oc3ccc(Cl)cc3)ncnc1onc2C
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H17ClN4O2/c1-11-15-16(19-10-20-17(15)24-21-11)22-8-6-14(7-9-22)23-13-4-2-12(18)3-5-13/h2-5,10,14H,6-9H2,1H3
• InChIKey: YDAPOQXECUXVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 4-(4-chlorophenoxy)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-[4-(4-chlorophenoxy)-1-piperidinyl]-3-methylisoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.887022
• LogD (pH = 7.4): 2.890701
• Log P: 2.8907483
• Molar Refractivity: 92.5672 cm^3
• Polarizability: 34.92786 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -4.13
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3