1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 415714
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(cc2)OC)CC1)Cc1nc(sc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H21N3O3S/c1-13-19-15(12-25-13)11-17(22)20-7-9-21(10-8-20)18(23)14-3-5-16(24-2)6-4-14/h3-6,12H,7-11H2,1-2H3
• InChIKey: RKNUJEFCKNQAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 1-(4-methoxybenzoyl)-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1882712
• LogD (pH = 7.4): 1.1896114
• Log P: 1.1896286
• Molar Refractivity: 95.7133 cm^3
• Polarizability: 36.384567 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.85
• LOG S: -2.55
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4