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

• ChemBase编号: 576532
• 分子式: C25H34FN3O2
• 平均质量: 427.5547632
• 单一同位素质量: 427.26350556
• SMILES: N1(C2CN(Cc3cc(c(cc3)OCC)CO)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C25H34FN3O2/c1-2-31-25-10-5-20(16-21(25)19-30)17-27-11-3-4-24(18-27)29-14-12-28(13-15-29)23-8-6-22(26)7-9-23/h5-10,16,24,30H,2-4,11-15,17-19H2,1H3
• InChIKey: QEZATXQQVIOGOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48846793
• LogD (pH = 7.4): 2.2666156
• Log P: 3.7115803
• 摩尔折射率: 124.6237 cm^3
• 极化性: 47.533836 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.99
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5