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

• ChemBase编号: 503316
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(CC(COc2c(cc(CNC3CC3)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNC1CC1)O
• InChI: InChI=1S/C20H33N3O3/c1-3-22-8-10-23(11-9-22)14-18(24)15-26-19-7-4-16(12-20(19)25-2)13-21-17-5-6-17/h4,7,12,17-18,21,24H,3,5-6,8-11,13-15H2,1-2H3
• InChIKey: YNQYEHUVGLAQSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5639367
• LogD (pH = 7.4): -1.4693974
• Log P: 1.2740538
• 摩尔折射率: 104.2239 cm^3
• 极化性: 41.201416 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: 0.42
• LOG S: -0.69
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 8