5-butyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3-methylphenyl)piperazin-2-one

• ChemBase ID: 382473
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c1(C(=O)N2CC(=O)N(CC2CCCC)c2cc(ccc2)C)nc(sc1)C
• Canonical SMILES: CCCCC1CN(c2cccc(c2)C)C(=O)CN1C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H25N3O2S/c1-4-5-8-17-11-22(16-9-6-7-14(2)10-16)19(24)12-23(17)20(25)18-13-26-15(3)21-18/h6-7,9-10,13,17H,4-5,8,11-12H2,1-3H3
• InChIKey: SICSEJFBLMQKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 5-butyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3-methylphenyl)piperazin-2-one
• Synonyms: 5-butyl-1-(3-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.277638
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3854256
• LogD (pH = 7.4): 3.3854284
• Log P: 3.3854287
• Molar Refractivity: 102.9017 cm^3
• Polarizability: 39.28204 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -4.12
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5