1-(thiophen-2-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

• ChemBase编号: 491248
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(c(c(CN2CCN(Cc3sccc3)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H26N2O3S/c1-22-17-7-6-15(18(23-2)19(17)24-3)13-20-8-10-21(11-9-20)14-16-5-4-12-25-16/h4-7,12H,8-11,13-14H2,1-3H3
• InChIKey: FHHDPYCNYUMFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-2-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(thiophen-2-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• 别名: 1-(2-thienylmethyl)-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): 0.54389834
• LogD (pH = 7.4): 2.2960346
• Log P: 2.9261029
• 摩尔折射率: 101.5429 cm^3
• 极化性: 39.498558 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.02
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4