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

• ChemBase编号: 407683
• 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(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C18H24N4O2S/c1-18(2)12-21(16(23)15-11-25-17(19-3)20-15)9-10-22(18)13-5-7-14(24-4)8-6-13/h5-8,11H,9-10,12H2,1-4H3,(H,19,20)
• InChIKey: WFMFURLHJHCMGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.207842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7368734
• LogD (pH = 7.4): 2.7504537
• Log P: 2.7506297
• 摩尔折射率: 101.5021 cm^3
• 极化性: 37.521854 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.54
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4