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

• ChemBase编号: 859198
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(c2nccnc2ccc1)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc2c1nccn2)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-2-30-24(29)25(12-11-20-7-4-3-5-8-20)13-17-28(18-14-25)19-21-9-6-10-22-23(21)27-16-15-26-22/h3-10,15-16H,2,11-14,17-19H2,1H3
• InChIKey: IKTSDOJSFXENIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5976213
• LogD (pH = 7.4): 3.3618755
• Log P: 4.395243
• 摩尔折射率: 117.6907 cm^3
• 极化性: 47.508804 Å^3
• 极化表面积: 55.32 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: 4.16
• LOG S: -4.49
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6