1-(azocan-1-yl)-3-(5-methoxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 454819
• 分子式: C25H43N3O4
• 平均质量: 449.62662
• 单一同位素质量: 449.32535687
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCCCCC1)O)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1ccc(cc1OCC(CN1CCCCCCC1)O)OC
• InChI: InChI=1S/C25H43N3O4/c1-30-17-16-26-12-14-28(15-13-26)19-22-8-9-24(31-2)18-25(22)32-21-23(29)20-27-10-6-4-3-5-7-11-27/h8-9,18,23,29H,3-7,10-17,19-21H2,1-2H3
• InChIKey: KQFNPBFPLZMHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-(5-methoxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-(5-methoxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-(1-azocanyl)-3-(5-methoxy-2-{[4-(2-methoxyethyl)-1-piperazinyl]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079298
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2478406
• LogD (pH = 7.4): -0.16111994
• Log P: 2.5272572
• 摩尔折射率: 129.9463 cm^3
• 极化性: 51.100746 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 4.1
• LOG S: -0.32
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 9