methyl 4-{4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl}benzoate

• ChemBase编号: 324134
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)c(nc(s1)NC)C
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1sc(nc1C)NC
• InChI: InChI=1S/C18H22N4O3S/c1-12-15(26-18(19-2)20-12)16(23)22-10-8-21(9-11-22)14-6-4-13(5-7-14)17(24)25-3/h4-7H,8-11H2,1-3H3,(H,19,20)
• InChIKey: YDXYYFOZTBICDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl}benzoate
• 别名: methyl 4-(4-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-1-piperazinyl)benzoate

理论计算性质

JChem

• Acid pKa: 15.839373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.092364
• LogD (pH = 7.4): 2.0925827
• Log P: 2.0925856
• 摩尔折射率: 102.7548 cm^3
• 极化性: 37.544876 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.56
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5