[2-ethoxy-5-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 608480
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: N1(C2CN(Cc3cc(c(cc3)OCC)CO)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C26H37N3O3/c1-3-32-26-11-6-21(17-22(26)20-30)18-27-12-4-5-24(19-27)29-15-13-28(14-16-29)23-7-9-25(31-2)10-8-23/h6-11,17,24,30H,3-5,12-16,18-20H2,1-2H3
• InChIKey: GUIQUEODZGTAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-ethoxy-5-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]methanol
• 别名: [2-ethoxy-5-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17388909
• LogD (pH = 7.4): 1.9370066
• Log P: 3.4112072
• 摩尔折射率: 130.8705 cm^3
• 极化性: 50.40842 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.47
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5