4-(2-methoxyphenyl)-2-methyl-1-(2-methyl-1,3-thiazole-4-carbonyl)piperazine

• ChemBase编号: 539727
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)nc(sc1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H21N3O2S/c1-12-10-19(15-6-4-5-7-16(15)22-3)8-9-20(12)17(21)14-11-23-13(2)18-14/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: VFFRKYBWPLAZDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4357285
• LogD (pH = 7.4): 2.436085
• Log P: 2.4360895
• 摩尔折射率: 91.6375 cm^3
• 极化性: 34.464382 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.5
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3