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

• ChemBase编号: 543887
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(CC(COc2c(cc(CNC3CCCC3)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNC1CCCC1)O
• InChI: InChI=1S/C22H37N3O3/c1-3-24-10-12-25(13-11-24)16-20(26)17-28-21-9-8-18(14-22(21)27-2)15-23-19-6-4-5-7-19/h8-9,14,19-20,23,26H,3-7,10-13,15-17H2,1-2H3
• InChIKey: IZNFXKJTBFZOJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078765
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7687578
• LogD (pH = 7.4): -1.1340867
• Log P: 2.163191
• 摩尔折射率: 113.4259 cm^3
• 极化性: 44.886734 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.54
• LOG S: -1.37
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 8