methyl 4-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 820516
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(nc(sc1)C)C(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H19N3O3S/c1-12-18-15(11-24-12)16(21)20-9-7-19(8-10-20)14-5-3-13(4-6-14)17(22)23-2/h3-6,11H,7-10H2,1-2H3
• InChIKey: TUJRNMOSABKZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1806273
• LogD (pH = 7.4): 2.1806624
• Log P: 2.1806629
• 摩尔折射率: 92.7808 cm^3
• 极化性: 34.56081 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: 0.81
• LOG S: -2.41
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4