2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 572564
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C25H30FN3O3/c1-31-23-11-18(12-24(14-23)32-2)15-29-9-8-28(17-22(29)7-10-30)16-21-5-3-19-13-20(26)4-6-25(19)27-21/h3-6,11-14,22,30H,7-10,15-17H2,1-2H3
• InChIKey: LMVUEXWZMCTHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[(6-fluoro-2-quinolinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99209607
• LogD (pH = 7.4): 2.6291857
• Log P: 2.982346
• 摩尔折射率: 122.6332 cm^3
• 极化性: 48.89036 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -2.59
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6