N-[(6-fluoroquinolin-2-yl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine

• ChemBase编号: 760643
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: n1c2c(cc(cc2)F)ccc1CN(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H28FN3O/c1-23-11-8-19(9-12-23)24(10-3-13-25-2)15-18-6-4-16-14-17(21)5-7-20(16)22-18/h4-7,14,19H,3,8-13,15H2,1-2H3
• InChIKey: JNXHGDDDZBQZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoroquinolin-2-yl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• IUPAC传统名: N-[(6-fluoroquinolin-2-yl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• 别名: N-[(6-fluoro-2-quinolinyl)methyl]-N-(3-methoxypropyl)-1-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2947264
• LogD (pH = 7.4): 0.30398124
• Log P: 2.3362615
• 摩尔折射率: 99.5762 cm^3
• 极化性: 39.87255 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.05
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7