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

• ChemBase编号: 843929
• 分子式: C22H29NO5
• 平均质量: 387.46936
• 单一同位素质量: 387.20457303
• SMILES: c1(oc(cc1)CO)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C22H29NO5/c1-2-26-21(25)22(12-15-27-18-6-4-3-5-7-18)10-13-23(14-11-22)16-19-8-9-20(17-24)28-19/h3-9,24H,2,10-17H2,1H3
• InChIKey: HJGKOSNBBBFECC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47478008
• LogD (pH = 7.4): 2.1629157
• Log P: 2.6014092
• 摩尔折射率: 106.8752 cm^3
• 极化性: 41.74526 Å^3
• 极化表面积: 72.14 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: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.28
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 8