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

• ChemBase编号: 864394
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN(CC1C)c1ccccc1OC
• InChI: InChI=1S/C17H22N4O2S/c1-12-10-20(14-6-4-5-7-15(14)23-3)8-9-21(12)16(22)13-11-24-17(18-2)19-13/h4-7,11-12H,8-10H2,1-3H3,(H,18,19)
• InChIKey: FVVGXRXWACBMBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.207317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.469687
• LogD (pH = 7.4): 2.4700484
• Log P: 2.470053
• 摩尔折射率: 96.8639 cm^3
• 极化性: 35.6895 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: 0.5
• LOG S: -2.15
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4