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

• ChemBase ID: 859529
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c1(ncc(s1)CN1C(c2noc(c2)C)CCCC1)N1CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H24N4OS/c1-13-10-15(19-22-13)16-6-2-3-9-21(16)12-14-11-18-17(23-14)20-7-4-5-8-20/h10-11,16H,2-9,12H2,1H3
• InChIKey: AFJISPRZGCRBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.082092
• LogD (pH = 7.4): 3.2518964
• Log P: 3.3363402
• Molar Refractivity: 93.6055 cm^3
• Polarizability: 35.07358 Å^3
• Polar Surface Area: 45.4 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: 1.03
• LOG S: -1.5
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4