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

• ChemBase编号: 854666
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)OC)OC)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H34N2O4/c1-16(2)6-8-23-10-9-22(15-18(23)7-11-24)14-17-12-19(25-3)21(27-5)20(13-17)26-4/h6,12-13,18,24H,7-11,14-15H2,1-5H3
• InChIKey: RVXBOXUSJNJHQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5865447
• LogD (pH = 7.4): 1.1875271
• Log P: 2.0796192
• 摩尔折射率: 109.9865 cm^3
• 极化性: 42.680958 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: 3.0
• LOG S: -0.7
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6