2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]-N-methylacetamide

• ChemBase编号: 646885
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: N1(CC(COc2cc(CN(CC(=O)NC)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(CC(=O)NC)C)O
• InChI: InChI=1S/C20H34N4O3/c1-4-23-8-10-24(11-9-23)14-18(25)16-27-19-7-5-6-17(12-19)13-22(3)15-20(26)21-2/h5-7,12,18,25H,4,8-11,13-16H2,1-3H3,(H,21,26)
• InChIKey: JWDGSIXXTOHVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-{3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.063627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0766745
• LogD (pH = 7.4): -0.8985861
• Log P: 0.2439252
• 摩尔折射率: 108.6477 cm^3
• 极化性: 42.4613 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.5
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 10