1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 320623
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)N2CC(=O)N(C(C2)(C)C)c2ccc(cc2)OC)nc(sc1)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1csc(n1)C
• InChI: InChI=1S/C18H21N3O3S/c1-12-19-15(10-25-12)17(23)20-9-16(22)21(18(2,3)11-20)13-5-7-14(24-4)8-6-13/h5-8,10H,9,11H2,1-4H3
• InChIKey: QYUMCXFFRKYHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.251229
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5832499
• LogD (pH = 7.4): 1.5832528
• Log P: 1.5832528
• 摩尔折射率: 95.2359 cm^3
• 极化性: 36.388645 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -2.88
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2