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

• ChemBase编号: 369004
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)O)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C21H28N2O3/c1-26-20-7-8-21(25)18(13-20)15-22-10-11-23(19(16-22)9-12-24)14-17-5-3-2-4-6-17/h2-8,13,19,24-25H,9-12,14-16H2,1H3
• InChIKey: FAFZEXVXAFALSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.301578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4491743
• LogD (pH = 7.4): 1.2840018
• Log P: 2.0605276
• 摩尔折射率: 104.5354 cm^3
• 极化性: 40.71958 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: 3.16
• LOG S: -1.23
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6