1-(4-ethylpiperazin-1-yl)-3-[3-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 435903
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(CC(COc2cc(CNCCc3cnccc3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCc1cccnc1)O
• InChI: InChI=1S/C23H34N4O2/c1-2-26-11-13-27(14-12-26)18-22(28)19-29-23-7-3-5-21(15-23)17-25-10-8-20-6-4-9-24-16-20/h3-7,9,15-16,22,25,28H,2,8,10-14,17-19H2,1H3
• InChIKey: MMFQNFWWBYAPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[3-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[3-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-[3-({[2-(3-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078938
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.17007
• LogD (pH = 7.4): -1.3358179
• Log P: 1.7616224
• 摩尔折射率: 117.7602 cm^3
• 极化性: 46.201473 Å^3
• 极化表面积: 60.86 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: 0.93
• LOG S: -1.51
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 10