2-{1-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 424151
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: c1(c(c(CN2CC(N(CC2)C)CCO)ccc1OC)OC)OC
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C17H28N2O4/c1-18-8-9-19(12-14(18)7-10-20)11-13-5-6-15(21-2)17(23-4)16(13)22-3/h5-6,14,20H,7-12H2,1-4H3
• InChIKey: SFPGCWBIYMKJNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8745692
• LogD (pH = 7.4): -0.1010151
• Log P: 0.7183732
• 摩尔折射率: 90.8683 cm^3
• 极化性: 35.56028 Å^3
• 极化表面积: 54.4 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: 1
• Log P: 1.29
• LOG S: 0.02
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 4