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

• ChemBase编号: 400196
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)O)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C19H26N2O3S/c1-24-17-4-5-19(23)15(11-17)12-20-7-8-21(16(13-20)6-9-22)14-18-3-2-10-25-18/h2-5,10-11,16,22-23H,6-9,12-14H2,1H3
• InChIKey: JZOLRQGWHDQGGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.239348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37592217
• LogD (pH = 7.4): 1.3828017
• Log P: 2.0299857
• 摩尔折射率: 101.4253 cm^3
• 极化性: 39.36728 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: 2.8
• LOG S: -1.22
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6