(2-{[1-(4,6-dimethylquinolin-2-yl)piperidin-4-yl]oxy}ethyl)dimethylamine

• ChemBase编号: 707465
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(nc2c(c(c1)C)cc(cc2)C)N1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)c1cc(C)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C20H29N3O/c1-15-5-6-19-18(13-15)16(2)14-20(21-19)23-9-7-17(8-10-23)24-12-11-22(3)4/h5-6,13-14,17H,7-12H2,1-4H3
• InChIKey: PNPUNQUHJHCSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[1-(4,6-dimethylquinolin-2-yl)piperidin-4-yl]oxy}ethyl)dimethylamine
• IUPAC传统名: (2-{[1-(4,6-dimethylquinolin-2-yl)piperidin-4-yl]oxy}ethyl)dimethylamine
• 别名: (2-{[1-(4,6-dimethylquinolin-2-yl)piperidin-4-yl]oxy}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45179823
• LogD (pH = 7.4): 2.2777972
• Log P: 3.8400753
• 摩尔折射率: 101.2984 cm^3
• 极化性: 39.718174 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.86
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5