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

• ChemBase编号: 578959
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: N1(CC(COc2cc(CNCCC(=O)OC)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCC(=O)OC)O
• InChI: InChI=1S/C20H33N3O4/c1-3-22-9-11-23(12-10-22)15-18(24)16-27-19-6-4-5-17(13-19)14-21-8-7-20(25)26-2/h4-6,13,18,21,24H,3,7-12,14-16H2,1-2H3
• InChIKey: ABRNKZCIXMQACR-UHFFFAOYSA-N

名称和登记号

名称

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

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): -4.9265375
• LogD (pH = 7.4): -1.6407173
• Log P: 0.82705057
• 摩尔折射率: 106.1026 cm^3
• 极化性: 42.019375 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.18
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 10