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

• ChemBase编号: 860262
• 分子式: C24H40N4O3
• 平均质量: 432.5994
• 单一同位素质量: 432.31004116
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN1CCN(CC2CC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C24H40N4O3/c1-25-7-9-28(10-8-25)18-22(29)19-31-24-15-23(30-2)6-5-21(24)17-27-13-11-26(12-14-27)16-20-3-4-20/h5-6,15,20,22,29H,3-4,7-14,16-19H2,1-2H3
• InChIKey: RUNPUOBIRDMURI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078903
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.1619673
• LogD (pH = 7.4): -0.6916751
• Log P: 1.4624261
• 摩尔折射率: 125.5509 cm^3
• 极化性: 49.366547 Å^3
• 极化表面积: 51.65 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: 7
• 质子供体: 1
• Log P: 1.65
• LOG S: 0.6
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 9