ethyl 4-(2-phenoxyethyl)-1-(quinoxalin-5-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 383339
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(c2nccnc2ccc1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C25H29N3O3/c1-2-30-24(29)25(13-18-31-21-8-4-3-5-9-21)11-16-28(17-12-25)19-20-7-6-10-22-23(20)27-15-14-26-22/h3-10,14-15H,2,11-13,16-19H2,1H3
• InChIKey: NANADZKEIXCCES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-(quinoxalin-5-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-(quinoxalin-5-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-(5-quinoxalinylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0137005
• LogD (pH = 7.4): 2.7863786
• Log P: 3.7143438
• 摩尔折射率: 119.1833 cm^3
• 极化性: 48.160572 Å^3
• 极化表面积: 64.55 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: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.81
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7