1-(4-methoxyphenyl)-6,6-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-2-one

• ChemBase编号: 370144
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CN(C(=O)Cc2nc(sc2)C)CC1(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C19H23N3O3S/c1-13-20-14(11-26-13)9-17(23)21-10-18(24)22(19(2,3)12-21)15-5-7-16(25-4)8-6-15/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: BAHNIHZKKZDATB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.263684
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.562061
• LogD (pH = 7.4): 1.5634011
• Log P: 1.5634183
• 摩尔折射率: 99.2873 cm^3
• 极化性: 38.416195 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: 4.24
• LOG S: -2.92
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3