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

• ChemBase编号: 610599
• 分子式: C25H36FN3O3
• 平均质量: 445.5700432
• 单一同位素质量: 445.27407025
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2cc(F)ccc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCCc1cccc(c1)F)O
• InChI: InChI=1S/C25H36FN3O3/c1-3-28-11-13-29(14-12-28)18-23(30)19-32-24-8-7-21(16-25(24)31-2)17-27-10-9-20-5-4-6-22(26)15-20/h4-8,15-16,23,27,30H,3,9-14,17-19H2,1-2H3
• InChIKey: SYHOMYXMXPXXEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9405847
• LogD (pH = 7.4): -0.10455505
• Log P: 2.9643254
• 摩尔折射率: 126.5967 cm^3
• 极化性: 49.256065 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.49
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10