1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 403120
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H23N3O3S/c1-4-16-17(26-13(2)20-16)19(24)22-11-9-21(10-12-22)18(23)14-5-7-15(25-3)8-6-14/h5-8H,4,9-12H2,1-3H3
• InChIKey: NIYAIIBMKQUSAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(4-methoxybenzoyl)piperazine
• 别名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7878816
• LogD (pH = 7.4): 1.7879573
• Log P: 1.7879583
• 摩尔折射率: 101.0364 cm^3
• 极化性: 37.94671 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: 0.84
• LOG S: -2.64
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4