[(6-fluoroquinolin-2-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 575802
• 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(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C26H32FN3O/c1-29(19-24-9-7-22-16-23(27)8-12-26(22)28-24)17-21-4-3-14-30(18-21)15-13-20-5-10-25(31-2)11-6-20/h5-12,16,21H,3-4,13-15,17-19H2,1-2H3
• InChIKey: BXFDBTNBHZXTJH-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-3-yl}methyl)methylamine
• IUPAC传统名: [(6-fluoroquinolin-2-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(6-fluoro-2-quinolinyl)-N-({1-[2-(4-methoxyphenyl)ethyl]-3-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): -0.13450538
• LogD (pH = 7.4): 2.2777705
• Log P: 4.6808977
• 摩尔折射率: 124.2173 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: -4.07
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7