2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 644532
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cccc(n1)C
• InChI: InChI=1S/C22H31N3O2/c1-3-27-22-10-5-4-8-19(22)15-25-13-12-24(17-21(25)11-14-26)16-20-9-6-7-18(2)23-20/h4-10,21,26H,3,11-17H2,1-2H3
• InChIKey: IOJIILXXTIPSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[(6-methyl-2-pyridinyl)methyl]-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): -0.0070370855
• LogD (pH = 7.4): 1.706681
• Log P: 2.1101663
• 摩尔折射率: 109.2155 cm^3
• 极化性: 42.83118 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: 3.23
• LOG S: -1.48
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6