2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 328324
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C25H30FN3O2/c1-18-13-19(3-8-25(18)31-2)15-29-11-10-28(17-23(29)9-12-30)16-22-6-4-20-14-21(26)5-7-24(20)27-22/h3-8,13-14,23,30H,9-12,15-17H2,1-2H3
• InChIKey: CXTRHKLLVOKKDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2928689
• LogD (pH = 7.4): 3.0415387
• Log P: 3.6534386
• 摩尔折射率: 121.2112 cm^3
• 极化性: 48.147655 Å^3
• 极化表面积: 48.83 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: 4.29
• LOG S: -3.2
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6