{1-methyl-4-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl}methanol

• ChemBase ID: 398837
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C13H21N3O2S/c1-9(2)11-8-19-12(14-11)13(18)16-5-4-15(3)10(6-16)7-17/h8-10,17H,4-7H2,1-3H3
• InChIKey: TYTBKMSGOZGIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-methyl-4-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl}methanol
• IUPAC Traditional name: [4-(4-isopropyl-1,3-thiazole-2-carbonyl)-1-methylpiperazin-2-yl]methanol
• Synonyms: {4-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-1-methylpiperazin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22694346
• LogD (pH = 7.4): 0.879446
• Log P: 0.89925283
• Molar Refractivity: 75.4209 cm^3
• Polarizability: 28.912855 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.23
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3