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

• ChemBase编号: 338342
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(CC(COc2c(ccc(c2)CN(CCCC)C)OC)O)CCN(CC1)C
• Canonical SMILES: CCCCN(Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC)C
• InChI: InChI=1S/C21H37N3O3/c1-5-6-9-23(3)15-18-7-8-20(26-4)21(14-18)27-17-19(25)16-24-12-10-22(2)11-13-24/h7-8,14,19,25H,5-6,9-13,15-17H2,1-4H3
• InChIKey: XMZYFCNQJAIIOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6663167
• LogD (pH = 7.4): -0.37041095
• Log P: 2.1586282
• 摩尔折射率: 111.4324 cm^3
• 极化性: 43.7748 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -0.52
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8