ethyl 1-[(6-chloroquinolin-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 627539
• 分子式: C21H27ClN2O3
• 平均质量: 390.90368
• 单一同位素质量: 390.17102041
• SMILES: n1c2c(cc(cc2)Cl)ccc1CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc2c(n1)ccc(c2)Cl)C(=O)OCC
• InChI: InChI=1S/C21H27ClN2O3/c1-3-27-20(25)21(10-13-26-2)8-11-24(12-9-21)15-18-6-4-16-14-17(22)5-7-19(16)23-18/h4-7,14H,3,8-13,15H2,1-2H3
• InChIKey: LJQWOCNZESJCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-chloroquinolin-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(6-chloroquinolin-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-chloro-2-quinolinyl)methyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.801994
• LogD (pH = 7.4): 3.3131173
• Log P: 3.5406573
• 摩尔折射率: 106.4861 cm^3
• 极化性: 43.1515 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.39
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5