2-[1-(thiophen-2-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 790353
• 分子式: C21H30N2O4S
• 平均质量: 406.5389
• 单一同位素质量: 406.19262845
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)OC)OC)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H30N2O4S/c1-25-19-11-16(12-20(26-2)21(19)27-3)13-22-7-8-23(17(14-22)6-9-24)15-18-5-4-10-28-18/h4-5,10-12,17,24H,6-9,13-15H2,1-3H3
• InChIKey: RGJNRJGFKJXPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(thiophen-2-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(thiophen-2-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(2-thienylmethyl)-4-(3,4,5-trimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25212744
• LogD (pH = 7.4): 1.5218205
• Log P: 2.3557277
• 摩尔折射率: 112.3708 cm^3
• 极化性: 43.80791 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -1.13
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6