ethyl 3-(2-methoxyethyl)-1-[(2E)-4-methylpent-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 596267
• 分子式: C17H31NO3
• 平均质量: 297.43294
• 单一同位素质量: 297.23039386
• SMILES: C1(C(=O)OCC)(CN(C/C=C/C(C)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C/C=C/C(C)C)C(=O)OCC
• InChI: InChI=1S/C17H31NO3/c1-5-21-16(19)17(10-13-20-4)9-7-12-18(14-17)11-6-8-15(2)3/h6,8,15H,5,7,9-14H2,1-4H3/b8-6+
• InChIKey: FVJKUTXXNMJBAM-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-[(2E)-4-methylpent-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-[(2E)-4-methylpent-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-[(2E)-4-methyl-2-penten-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12824474
• LogD (pH = 7.4): 1.5359489
• Log P: 2.978393
• 摩尔折射率: 87.5014 cm^3
• 极化性: 34.052273 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: 4.0
• LOG S: -2.25
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5