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

• ChemBase编号: 676494
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C1(C(=O)OCC)(CCN(Cc2c3c(cncc3)ccc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C26H30N2O3/c1-2-30-25(29)26(14-18-31-23-9-4-3-5-10-23)12-16-28(17-13-26)20-22-8-6-7-21-19-27-15-11-24(21)22/h3-11,15,19H,2,12-14,16-18,20H2,1H3
• InChIKey: PPISFHPAVCKACP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.173455
• LogD (pH = 7.4): 2.938386
• Log P: 4.1603155
• 摩尔折射率: 122.0842 cm^3
• 极化性: 49.06279 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: 4.53
• LOG S: -3.99
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7