ethyl 4-(2-methoxyethyl)-1-[1-(2-methoxyphenyl)propan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 439878
• 分子式: C21H33NO4
• 平均质量: 363.49102
• 单一同位素质量: 363.24095854
• SMILES: N1(C(Cc2c(OC)cccc2)C)CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C(Cc1ccccc1OC)C)C(=O)OCC
• InChI: InChI=1S/C21H33NO4/c1-5-26-20(23)21(12-15-24-3)10-13-22(14-11-21)17(2)16-18-8-6-7-9-19(18)25-4/h6-9,17H,5,10-16H2,1-4H3
• InChIKey: ZHCKOLZAJLDWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[1-(2-methoxyphenyl)propan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[1-(2-methoxyphenyl)propan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[2-(2-methoxyphenyl)-1-methylethyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3112371
• LogD (pH = 7.4): 2.0483084
• Log P: 3.2450511
• 摩尔折射率: 103.9192 cm^3
• 极化性: 40.80471 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.44
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6