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

• ChemBase编号: 347447
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: N1(C(=O)CCCC1)CCNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCN1CCCCC1=O)O
• InChI: InChI=1S/C23H38N4O3/c1-2-25-12-14-26(15-13-25)18-21(28)19-30-22-7-5-6-20(16-22)17-24-9-11-27-10-4-3-8-23(27)29/h5-7,16,21,24,28H,2-4,8-15,17-19H2,1H3
• InChIKey: WYPISUMKDNEBMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8442287
• LogD (pH = 7.4): -1.527539
• Log P: 0.883271
• 摩尔折射率: 120.3361 cm^3
• 极化性: 47.257755 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.85
• LOG S: -0.4
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 10