1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase ID: 518775
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-5-4-6-18-14(12)11-20-7-9-21(10-8-20)16(22)15-13(2)19-17(23-3)24-15/h4-6H,7-11H2,1-3H3
• InChIKey: RSUSGKAKKKAPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• Synonyms: 1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4600393
• LogD (pH = 7.4): 1.6658473
• Log P: 1.6692328
• Molar Refractivity: 93.4751 cm^3
• Polarizability: 35.741264 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.3
• LOG S: -1.99
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4