ethyl 3-(2-methoxyethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-3-carboxylate

• ChemBase编号: 355654
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: C1(C(=O)OCC)(CN(Cc2c(OCC=C)cccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccccc1OCC=C)C(=O)OCC
• InChI: InChI=1S/C21H31NO4/c1-4-14-26-19-10-7-6-9-18(19)16-22-13-8-11-21(17-22,12-15-24-3)20(23)25-5-2/h4,6-7,9-10H,1,5,8,11-17H2,2-3H3
• InChIKey: SCESITGVUBAISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-[2-(allyloxy)benzyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53522605
• LogD (pH = 7.4): 2.2829123
• Log P: 3.4269722
• 摩尔折射率: 103.7541 cm^3
• 极化性: 40.636692 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -2.46
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8