1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

• ChemBase编号: 458066
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: n1c(csc1C)CN1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H27N3O3S/c1-14-20-16(13-26-14)12-22-9-7-21(8-10-22)11-15-5-6-17(23-2)19(25-4)18(15)24-3/h5-6,13H,7-12H2,1-4H3
• InChIKey: CAEKJLAXTYTALF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.53923833
• LogD (pH = 7.4): 1.775297
• Log P: 1.8765509
• 摩尔折射率: 103.7799 cm^3
• 极化性: 40.389572 Å^3
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -1.06
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 4