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

• ChemBase编号: 457226
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)N2CCN(C(=O)c3c(OC)cccc3)CC2)c(nc(s1)C)C
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H21N3O3S/c1-12-16(25-13(2)19-12)18(23)21-10-8-20(9-11-21)17(22)14-6-4-5-7-15(14)24-3/h4-7H,8-11H2,1-3H3
• InChIKey: RAUCZAYXNQXQTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0873332
• LogD (pH = 7.4): 1.0874213
• Log P: 1.0874225
• 摩尔折射率: 96.4095 cm^3
• 极化性: 36.11753 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: 0.06
• LOG S: -3.18
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3