3-(1-methylpiperidin-2-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 847889
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: c1(nc(cs1)CNC(=O)CCC1N(C)CCCC1)N1CCOCC1
• Canonical SMILES: O=C(NCc1csc(n1)N1CCOCC1)CCC1CCCCN1C
• InChI: InChI=1S/C17H28N4O2S/c1-20-7-3-2-4-15(20)5-6-16(22)18-12-14-13-24-17(19-14)21-8-10-23-11-9-21/h13,15H,2-12H2,1H3,(H,18,22)
• InChIKey: JFPGTSLOSDLODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: 3-(1-methyl-2-piperidinyl)-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.363905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8288348
• LogD (pH = 7.4): -0.5513207
• Log P: 1.5592246
• Molar Refractivity: 96.3334 cm^3
• Polarizability: 37.01471 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.36
• LOG S: -2.77
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6