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

• ChemBase编号: 544252
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: C1(C(=O)OCC)(CCc2ccccc2)CCN(Cc2c3c(cncc3)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc2c1ccnc2)CCc1ccccc1
• InChI: InChI=1S/C26H30N2O2/c1-2-30-25(29)26(13-11-21-7-4-3-5-8-21)14-17-28(18-15-26)20-23-10-6-9-22-19-27-16-12-24(22)23/h3-10,12,16,19H,2,11,13-15,17-18,20H2,1H3
• InChIKey: SQFKLUZIGMYIQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7713116
• LogD (pH = 7.4): 3.505454
• Log P: 4.841215
• 摩尔折射率: 120.5916 cm^3
• 极化性: 48.421444 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.77
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6