1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 331396
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCN(CC1C)c1ccccc1OC)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-11-20(14-7-5-6-8-15(14)23-3)9-10-21(12)17(22)16-13(2)19-18(24-4)25-16/h5-8,12H,9-11H2,1-4H3
• InChIKey: GAAVEWXNIJHFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7172046
• LogD (pH = 7.4): 2.7175584
• Log P: 2.717563
• 摩尔折射率: 97.8809 cm^3
• 极化性: 37.020336 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.19
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4