2-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}-4-methoxyphenol

• ChemBase编号: 625748
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)O)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C19H30N2O3/c1-15(2)6-8-21-10-9-20(14-17(21)7-11-22)13-16-12-18(24-3)4-5-19(16)23/h4-6,12,17,22-23H,7-11,13-14H2,1-3H3
• InChIKey: DUVDNPNDGSAEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}-4-methoxyphenol
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}-4-methoxyphenol
• 别名: 2-{[3-(2-hydroxyethyl)-4-(3-methyl-2-buten-1-yl)-1-piperazinyl]methyl}-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.308748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81005305
• LogD (pH = 7.4): 0.9228243
• Log P: 1.6938746
• 摩尔折射率: 99.041 cm^3
• 极化性: 38.24833 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 3.08
• LOG S: -1.2
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6