ethyl 4-(2-methoxyethyl)-1-(quinolin-4-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 412838
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(C(=O)OCC)(CCN(Cc2c3c(ncc2)cccc3)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccnc2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C21H28N2O3/c1-3-26-20(24)21(11-15-25-2)9-13-23(14-10-21)16-17-8-12-22-19-7-5-4-6-18(17)19/h4-8,12H,3,9-11,13-16H2,1-2H3
• InChIKey: ZIMVNMSOLQDWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-(quinolin-4-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-(quinolin-4-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-(4-quinolinylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08409858
• LogD (pH = 7.4): 1.6531008
• Log P: 2.8551407
• 摩尔折射率: 102.2035 cm^3
• 极化性: 41.305748 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: 2.73
• LOG S: -2.4
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5