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

• ChemBase编号: 835227
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: N1(CC(COc2cc(CN(CC(=O)OCC)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCOC(=O)CN(Cc1cccc(c1)OCC(CN1CCN(CC1)CC)O)C
• InChI: InChI=1S/C21H35N3O4/c1-4-23-9-11-24(12-10-23)15-19(25)17-28-20-8-6-7-18(13-20)14-22(3)16-21(26)27-5-2/h6-8,13,19,25H,4-5,9-12,14-17H2,1-3H3
• InChIKey: PUFZBYFFDVHJCL-UHFFFAOYSA-N

名称和登记号

名称

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

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): -2.1712427
• LogD (pH = 7.4): 0.3283035
• Log P: 1.3298937
• 摩尔折射率: 111.4465 cm^3
• 极化性: 43.85997 Å^3
• 极化表面积: 65.48 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: 1
• Log P: 1.34
• LOG S: -0.74
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 9