ethyl 4-(2-phenoxyethyl)-1-(quinolin-8-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 678498
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: c1(c2ncccc2ccc1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C26H30N2O3/c1-2-30-25(29)26(15-19-31-23-11-4-3-5-12-23)13-17-28(18-14-26)20-22-9-6-8-21-10-7-16-27-24(21)22/h3-12,16H,2,13-15,17-20H2,1H3
• InChIKey: KFSKWLNWZNDGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-(quinolin-8-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-(quinolin-8-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-(8-quinolinylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6566187
• LogD (pH = 7.4): 3.4051616
• Log P: 4.546166
• 摩尔折射率: 121.7122 cm^3
• 极化性: 49.06877 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.44
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7