1-{2-[(cyclopentylamino)methyl]-5-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 348373
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(c(CNC2CCCC2)ccc(c1)OC)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNC1CCCC1
• InChI: InChI=1S/C21H35N3O3/c1-23-9-11-24(12-10-23)15-19(25)16-27-21-13-20(26-2)8-7-17(21)14-22-18-5-3-4-6-18/h7-8,13,18-19,22,25H,3-6,9-12,14-16H2,1-2H3
• InChIKey: QWNPSKGUWQBZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(cyclopentylamino)methyl]-5-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{2-[(cyclopentylamino)methyl]-5-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{2-[(cyclopentylamino)methyl]-5-methoxyphenoxy}-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078909
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9181166
• LogD (pH = 7.4): -0.9251247
• Log P: 1.8063831
• 摩尔折射率: 108.6773 cm^3
• 极化性: 43.042583 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -0.71
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 8