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

• ChemBase编号: 385894
• 分子式: C24H41N3O3
• 平均质量: 419.60064
• 单一同位素质量: 419.31479219
• SMILES: c1(c(ccc(c1)OC)CNCCCC1CCCC1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCCC1CCCC1
• InChI: InChI=1S/C24H41N3O3/c1-26-12-14-27(15-13-26)18-22(28)19-30-24-16-23(29-2)10-9-21(24)17-25-11-5-8-20-6-3-4-7-20/h9-10,16,20,22,25,28H,3-8,11-15,17-19H2,1-2H3
• InChIKey: IWHPPFALAUJSMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7697482
• LogD (pH = 7.4): 0.2961229
• Log P: 2.9325795
• 摩尔折射率: 122.6871 cm^3
• 极化性: 48.571945 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.0
• LOG S: -1.99
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 11