1-[4-({4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 386516
• 分子式: C23H38N4O4
• 平均质量: 434.57222
• 单一同位素质量: 434.28930572
• SMILES: N1(C(=O)C)CCN(Cc2cc(c(OCC(CN3CCN(CC3)CC)O)cc2)OC)CC1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN1CCN(CC1)C(=O)C)O
• InChI: InChI=1S/C23H38N4O4/c1-4-24-7-9-26(10-8-24)17-21(29)18-31-22-6-5-20(15-23(22)30-3)16-25-11-13-27(14-12-25)19(2)28/h5-6,15,21,29H,4,7-14,16-18H2,1-3H3
• InChIKey: CTQQCHLATHLXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]ethanone
• 别名: 1-{4-[(4-acetyl-1-piperazinyl)methyl]-2-methoxyphenoxy}-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.386463
• LogD (pH = 7.4): -0.72805494
• Log P: 0.2655511
• 摩尔折射率: 122.6287 cm^3
• 极化性: 47.938572 Å^3
• 极化表面积: 68.72 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: 7
• 质子供体: 1
• Log P: 0.03
• LOG S: 0.61
• 极化表面积: 68.72 Å^2
• 可自由旋转的化学键: 7