2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 772615
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OCC)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C23H33N3O3/c1-4-29-23-14-19(8-9-22(23)28-3)15-25-11-12-26(21(17-25)10-13-27)16-20-7-5-6-18(2)24-20/h5-9,14,21,27H,4,10-13,15-17H2,1-3H3
• InChIKey: TVGQABIMUORSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(3-ethoxy-4-methoxybenzyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07143177
• LogD (pH = 7.4): 1.6024045
• Log P: 1.9524951
• 摩尔折射率: 115.6787 cm^3
• 极化性: 45.33938 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -1.51
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6