ethyl 4-(2-methoxyethyl)-1-(5-methylhex-5-en-2-yl)piperidine-4-carboxylate

• ChemBase编号: 861181
• 分子式: C18H33NO3
• 平均质量: 311.45952
• 单一同位素质量: 311.24604392
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCOC)C(CCC(=C)C)C
• Canonical SMILES: COCCC1(CCN(CC1)C(CCC(=C)C)C)C(=O)OCC
• InChI: InChI=1S/C18H33NO3/c1-6-22-17(20)18(11-14-21-5)9-12-19(13-10-18)16(4)8-7-15(2)3/h16H,2,6-14H2,1,3-5H3
• InChIKey: CZTLHKIAKGKNLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-(5-methylhex-5-en-2-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-(5-methylhex-5-en-2-yl)piperidine-4-carboxylate
• 别名: ethyl 1-(1,4-dimethyl-4-penten-1-yl)-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23919919
• LogD (pH = 7.4): 1.1669962
• Log P: 3.097429
• 摩尔折射率: 90.8891 cm^3
• 极化性: 35.89461 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -2.1
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7