1-(thiophene-2-carbonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

• ChemBase编号: 438815
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: C(=O)(N1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1)c1sccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H24N2O4S/c1-23-15-7-6-14(17(24-2)18(15)25-3)13-20-8-10-21(11-9-20)19(22)16-5-4-12-26-16/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: NEZIKXFDRXMGMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9787239
• LogD (pH = 7.4): 2.27719
• Log P: 2.2826986
• 摩尔折射率: 101.872 cm^3
• 极化性: 39.01236 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.08
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3