ethyl 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 833353
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: c1(oc(cc1)CO)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C23H31NO4/c1-2-27-22(26)23(12-6-9-19-7-4-3-5-8-19)13-15-24(16-14-23)17-20-10-11-21(18-25)28-20/h3-5,7-8,10-11,25H,2,6,9,12-18H2,1H3
• InChIKey: NNQPEJUITFYIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.726012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5144618
• LogD (pH = 7.4): 3.2287066
• Log P: 3.7268775
• 摩尔折射率: 109.9836 cm^3
• 极化性: 42.824318 Å^3
• 极化表面积: 62.91 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.09
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 8