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

• ChemBase编号: 397278
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cccc(n1)C
• InChI: InChI=1S/C22H31N3O2/c1-3-27-22-9-7-19(8-10-22)15-25-13-12-24(17-21(25)11-14-26)16-20-6-4-5-18(2)23-20/h4-10,21,26H,3,11-17H2,1-2H3
• InChIKey: LXUFEQNODLVORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-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): -0.2015463
• LogD (pH = 7.4): 1.5721681
• Log P: 2.1101663
• 摩尔折射率: 109.2155 cm^3
• 极化性: 42.830933 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: -2.75
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6