3-butyl-1-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}piperazin-2-one

• ChemBase ID: 568295
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: C1(=O)C(N(Cc2nc(sc2)NC)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1csc(n1)NC
• InChI: InChI=1S/C14H24N4OS/c1-4-5-6-12-13(19)17(3)7-8-18(12)9-11-10-20-14(15-2)16-11/h10,12H,4-9H2,1-3H3,(H,15,16)
• InChIKey: VUDMHRMSZFSVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 3-butyl-1-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}piperazin-2-one
• Synonyms: 3-butyl-1-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4160805
• LogD (pH = 7.4): 1.7332271
• Log P: 1.7392273
• Molar Refractivity: 82.9051 cm^3
• Polarizability: 31.511137 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -2.46
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6