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

• ChemBase编号: 489704
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc(c(cc3)O)OCC)CCC2)CC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C25H35N3O3/c1-3-31-25-17-20(10-11-23(25)29)18-26-12-6-7-21(19-26)27-13-15-28(16-14-27)22-8-4-5-9-24(22)30-2/h4-5,8-11,17,21,29H,3,6-7,12-16,18-19H2,1-2H3
• InChIKey: IYVTVTJTKMHSCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.942479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.78372866
• LogD (pH = 7.4): 2.575478
• Log P: 3.656008
• 摩尔折射率: 126.0355 cm^3
• 极化性: 48.559013 Å^3
• 极化表面积: 48.41 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: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.63
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 4