2-{4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 777098
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(c2c(C#N)cccn2)CC(N(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)c1ncccc1C#N
• InChI: InChI=1S/C21H26N4O2/c1-2-27-20-8-4-3-6-18(20)15-24-11-12-25(16-19(24)9-13-26)21-17(14-22)7-5-10-23-21/h3-8,10,19,26H,2,9,11-13,15-16H2,1H3
• InChIKey: DHMLHECOQXDINQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-[4-(2-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9535365
• LogD (pH = 7.4): 2.3530233
• Log P: 2.5145252
• 摩尔折射率: 107.0672 cm^3
• 极化性: 40.660587 Å^3
• 极化表面积: 72.62 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: 1
• Log P: 2.23
• LOG S: -3.03
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7