(2-{[1-(6-chloro-2-methylquinoline-4-carbonyl)piperidin-4-yl]oxy}ethyl)dimethylamine

• ChemBase编号: 851737
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(C(=O)N2CCC(CC2)OCCN(C)C)c2c(nc(c1)C)ccc(c2)Cl
• Canonical SMILES: CN(CCOC1CCN(CC1)C(=O)c1cc(C)nc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C20H26ClN3O2/c1-14-12-18(17-13-15(21)4-5-19(17)22-14)20(25)24-8-6-16(7-9-24)26-11-10-23(2)3/h4-5,12-13,16H,6-11H2,1-3H3
• InChIKey: HUVIKSNPRSGJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[1-(6-chloro-2-methylquinoline-4-carbonyl)piperidin-4-yl]oxy}ethyl)dimethylamine
• IUPAC传统名: (2-{[1-(6-chloro-2-methylquinoline-4-carbonyl)piperidin-4-yl]oxy}ethyl)dimethylamine
• 别名: 2-({1-[(6-chloro-2-methylquinolin-4-yl)carbonyl]piperidin-4-yl}oxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9853712
• LogD (pH = 7.4): 0.6651388
• Log P: 2.1441383
• 摩尔折射率: 104.742 cm^3
• 极化性: 41.466076 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.92
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5