ethyl 1-[5-(methoxymethyl)furan-2-carbonyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 849994
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCc2ccccc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)(CCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C23H29NO5/c1-3-28-22(26)23(12-11-18-7-5-4-6-8-18)13-15-24(16-14-23)21(25)20-10-9-19(29-20)17-27-2/h4-10H,3,11-17H2,1-2H3
• InChIKey: XCUSOODGXCTZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(methoxymethyl)furan-2-carbonyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[5-(methoxymethyl)furan-2-carbonyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[5-(methoxymethyl)-2-furoyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.282031
• LogD (pH = 7.4): 3.282031
• Log P: 3.282031
• 摩尔折射率: 110.4629 cm^3
• 极化性: 42.464745 Å^3
• 极化表面积: 68.98 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: 0
• Log P: 2.61
• LOG S: -4.93
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 6