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

• ChemBase编号: 593356
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1(CC(COc2c(cc(CN(C)C)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN(C)C)O
• InChI: InChI=1S/C19H33N3O3/c1-5-21-8-10-22(11-9-21)14-17(23)15-25-18-7-6-16(13-20(2)3)12-19(18)24-4/h6-7,12,17,23H,5,8-11,13-15H2,1-4H3
• InChIKey: UCRWOUYJDHWYBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4782844
• LogD (pH = 7.4): -0.97223383
• Log P: 1.1915371
• 摩尔折射率: 102.3074 cm^3
• 极化性: 40.088913 Å^3
• 极化表面积: 48.41 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: 1
• Log P: 1.27
• LOG S: -1.84
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9