1-(4-methoxyphenyl)-2,2-dimethyl-4-(4-methyl-1,3-thiazol-2-yl)piperazine

• ChemBase编号: 335646
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(nc(cs1)C)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)c1scc(n1)C
• InChI: InChI=1S/C17H23N3OS/c1-13-11-22-16(18-13)19-9-10-20(17(2,3)12-19)14-5-7-15(21-4)8-6-14/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: LKDQMBSULNEEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(4-methyl-1,3-thiazol-2-yl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(4-methyl-1,3-thiazol-2-yl)piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(4-methyl-1,3-thiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8256006
• LogD (pH = 7.4): 3.8333237
• Log P: 3.833423
• 摩尔折射率: 91.8286 cm^3
• 极化性: 34.5622 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -5.52
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3