ethyl 1-(3,3-dimethylcyclohexyl)-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 549689
• 分子式: C19H35NO3
• 平均质量: 325.4861
• 单一同位素质量: 325.26169399
• SMILES: N1(C2CC(CCC2)(C)C)CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C1CCCC(C1)(C)C)C(=O)OCC
• InChI: InChI=1S/C19H35NO3/c1-5-23-17(21)19(11-14-22-4)9-12-20(13-10-19)16-7-6-8-18(2,3)15-16/h16H,5-15H2,1-4H3
• InChIKey: BTPLQPQCHZEWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3,3-dimethylcyclohexyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3,3-dimethylcyclohexyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3,3-dimethylcyclohexyl)-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.08031778
• LogD (pH = 7.4): 0.9747554
• Log P: 3.3593497
• 摩尔折射率: 93.7075 cm^3
• 极化性: 37.248123 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 3.87
• LOG S: -2.91
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4