1-[(4-methoxyphenyl)methyl]-4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 418194
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)sc(nc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C17H19N3O3S/c1-12-18-9-15(24-12)17(22)20-8-7-19(16(21)11-20)10-13-3-5-14(23-2)6-4-13/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: NNTRBALQCRXCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
• 别名: 1-(4-methoxybenzyl)-4-[(2-methyl-1,3-thiazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.403109
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6990848
• LogD (pH = 7.4): 0.6992034
• Log P: 0.6992049
• 摩尔折射率: 91.17 cm^3
• 极化性: 34.571766 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4