[(8-fluoroquinolin-2-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 685639
• 分子式: C26H32FN3O
• 平均质量: 421.5501832
• 单一同位素质量: 421.25294088
• SMILES: n1c2c(F)cccc2ccc1CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc2c(n1)c(F)ccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C26H32FN3O/c1-29-15-12-21(13-16-29)18-30(17-14-20-6-10-24(31-2)11-7-20)19-23-9-8-22-4-3-5-25(27)26(22)28-23/h3-11,21H,12-19H2,1-2H3
• InChIKey: FWXONTAZANYLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-fluoroquinolin-2-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(8-fluoroquinolin-2-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-[(8-fluoro-2-quinolinyl)methyl]-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9519242
• LogD (pH = 7.4): 0.9960734
• Log P: 4.639341
• 摩尔折射率: 124.3161 cm^3
• 极化性: 49.40423 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.5
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7