2-{1-[(2-ethoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 615727
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cnccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O2/c1-2-26-21-8-4-3-7-19(21)16-24-12-11-23(17-20(24)9-13-25)15-18-6-5-10-22-14-18/h3-8,10,14,20,25H,2,9,11-13,15-17H2,1H3
• InChIKey: XBDXTRNDJIQALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-ethoxybenzyl)-4-(3-pyridinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39690015
• LogD (pH = 7.4): 1.3400449
• Log P: 1.8973243
• 摩尔折射率: 105.1462 cm^3
• 极化性: 41.063717 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -0.3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6