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

• ChemBase ID: 326545
• Molecular Formular: C19H20ClN3OS
• Molecular Mass: 373.8996
• Monoisotopic Mass: 373.10156096
• SMILES: c1(nc(c(o1)C)CN1C(c2nccs2)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nccs1)c1ccccc1Cl
• InChI: InChI=1S/C19H20ClN3OS/c1-13-16(22-18(24-13)14-6-2-3-7-15(14)20)12-23-10-5-4-8-17(23)19-21-9-11-25-19/h2-3,6-7,9,11,17H,4-5,8,10,12H2,1H3
• InChIKey: VYJPGDGBXGWIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3770242
• LogD (pH = 7.4): 4.247911
• Log P: 4.2851367
• Molar Refractivity: 110.8793 cm^3
• Polarizability: 39.447765 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: 3.98
• LOG S: -4.14
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4