4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 453150
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC
• InChI: InChI=1S/C18H24N4O2S/c1-18(2)12-21(16(23)13-11-25-17(19-3)20-13)9-10-22(18)14-7-5-6-8-15(14)24-4/h5-8,11H,9-10,12H2,1-4H3,(H,19,20)
• InChIKey: WIHSXYHJNJEJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.72
• 极化表面积: 57.7 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.207842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7503846
• LogD (pH = 7.4): 2.7506266
• Log P: 2.7506297
• 摩尔折射率: 101.5021 cm^3
• 极化性: 37.523952 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4