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

• ChemBase编号: 527309
• 分子式: C25H43N3O3
• 平均质量: 433.62722
• 单一同位素质量: 433.33044225
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCC2CCCC2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCCCC1CCCC1)O
• InChI: InChI=1S/C25H43N3O3/c1-3-27-13-15-28(16-14-27)19-23(29)20-31-24-11-10-22(17-25(24)30-2)18-26-12-6-9-21-7-4-5-8-21/h10-11,17,21,23,26,29H,3-9,12-16,18-20H2,1-2H3
• InChIKey: JIVQPEAIKVUNPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6324337
• LogD (pH = 7.4): 0.09063968
• Log P: 3.2893875
• 摩尔折射率: 127.4357 cm^3
• 极化性: 50.416924 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.22
• LOG S: -2.49
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 11