2-ethoxy-6-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 405765
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C2CN(Cc3c(c(OCC)ccc3)O)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H35N3O3/c1-3-31-24-8-4-6-20(25(24)29)18-26-13-5-7-22(19-26)28-16-14-27(15-17-28)21-9-11-23(30-2)12-10-21/h4,6,8-12,22,29H,3,5,7,13-19H2,1-2H3
• InChIKey: GTIOHWBPQGVYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-ethoxy-6-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-ethoxy-6-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.442144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44104698
• LogD (pH = 7.4): 2.0174005
• Log P: 2.958026
• 摩尔折射率: 126.0355 cm^3
• 极化性: 48.557068 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: 3.59
• LOG S: -3.43
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 4