1-[benzyl(methyl)amino]-3-(5-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 573615
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: N1(Cc2cc(OCC(CN(Cc3ccccc3)C)O)c(cc2)OC)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC
• InChI: InChI=1S/C25H37N3O4/c1-26(17-21-6-4-3-5-7-21)19-23(30)20-32-25-16-22(8-9-24(25)31-2)18-28-12-10-27(11-13-28)14-15-29/h3-9,16,23,29-30H,10-15,17-20H2,1-2H3
• InChIKey: BTIYKQINZCWURQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06576
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.512591
• LogD (pH = 7.4): -0.007728024
• Log P: 1.8691003
• 摩尔折射率: 128.4637 cm^3
• 极化性: 50.302635 Å^3
• 极化表面积: 68.64 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: 7
• 质子供体: 2
• Log P: 2.58
• LOG S: -0.61
• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 11