ethyl 4-(2-methoxyethyl)-1-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 515184
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C1(C(=O)OCC)(CCN(CC1)CCc1ccccc1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)CCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C19H29NO3/c1-3-23-18(21)19(12-16-22-2)10-14-20(15-11-19)13-9-17-7-5-4-6-8-17/h4-8H,3,9-16H2,1-2H3
• InChIKey: CNEQJHVYXRUHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-(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): -0.0045125056
• LogD (pH = 7.4): 1.7144113
• Log P: 2.9861474
• 摩尔折射率: 93.0372 cm^3
• 极化性: 36.446556 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.55
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6