4-({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)-1-methylpiperazin-2-one

• ChemBase编号: 673940
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: C1(=O)N(CCN(C1)Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCN(C(=O)C1)C)O
• InChI: InChI=1S/C21H34N4O3/c1-3-23-9-11-24(12-10-23)15-19(26)17-28-20-6-4-5-18(13-20)14-25-8-7-22(2)21(27)16-25/h4-6,13,19,26H,3,7-12,14-17H2,1-2H3
• InChIKey: IXFGFSSCLKAPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)-1-methylpiperazin-2-one
• IUPAC传统名: 4-({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)-1-methylpiperazin-2-one
• 别名: 4-{3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzyl}-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.078924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1231132
• LogD (pH = 7.4): -0.70042306
• Log P: 0.29607633
• 摩尔折射率: 111.5754 cm^3
• 极化性: 43.574593 Å^3
• 极化表面积: 59.49 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.62
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 8