ethyl 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 704155
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C1(C(=O)OCC)(CN(Cc2oc(cc2)CO)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(o1)CO)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H29NO4/c1-2-27-22(26)23(13-6-10-19-8-4-3-5-9-19)14-7-15-24(18-23)16-20-11-12-21(17-25)28-20/h3-6,8-12,25H,2,7,13-18H2,1H3/b10-6+
• InChIKey: BZCYDEZZYZCONZ-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.726013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7419257
• LogD (pH = 7.4): 2.495922
• Log P: 3.6035633
• 摩尔折射率: 110.9462 cm^3
• 极化性: 42.732628 Å^3
• 极化表面积: 62.91 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: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -3.79
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7