1-{5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 637199
• 分子式: C22H38N4O3
• 平均质量: 406.56212
• 单一同位素质量: 406.2943911
• SMILES: N1(Cc2cc(OCC(CN3CCN(CC3)C)O)c(cc2)OC)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C22H38N4O3/c1-4-24-11-13-25(14-12-24)16-19-5-6-21(28-3)22(15-19)29-18-20(27)17-26-9-7-23(2)8-10-26/h5-6,15,20,27H,4,7-14,16-18H2,1-3H3
• InChIKey: CGILPDSFSBHJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{5-[(4-ethyl-1-piperazinyl)methyl]-2-methoxyphenoxy}-3-(4-methyl-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): -4.3432837
• LogD (pH = 7.4): -0.80966127
• Log P: 1.0386567
• 摩尔折射率: 118.3575 cm^3
• 极化性: 46.412888 Å^3
• 极化表面积: 51.65 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: 0.97
• LOG S: 0.86
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 7