[(6-fluoroquinolin-2-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 762859
• 分子式: C26H32FN3O
• 平均质量: 421.5501832
• 单一同位素质量: 421.25294088
• SMILES: n1c2c(cc(cc2)F)ccc1CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccc2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C26H32FN3O/c1-29(19-24-7-5-22-17-23(27)6-10-26(22)28-24)18-21-12-15-30(16-13-21)14-11-20-3-8-25(31-2)9-4-20/h3-10,17,21H,11-16,18-19H2,1-2H3
• InChIKey: PVRHFXGENXAKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-fluoroquinolin-2-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(6-fluoroquinolin-2-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(6-fluoro-2-quinolinyl)-N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3685633
• LogD (pH = 7.4): 1.7749505
• Log P: 4.639341
• 摩尔折射率: 124.3161 cm^3
• 极化性: 49.397953 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: 4.76
• LOG S: -4.03
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7