ethyl 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 587616
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: C1(CN(C(=O)c2oc(cc2)COC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)(Cc1ccccc1C)C(=O)OCC
• InChI: InChI=1S/C23H29NO5/c1-4-28-22(26)23(14-18-9-6-5-8-17(18)2)12-7-13-24(16-23)21(25)20-11-10-19(29-20)15-27-3/h5-6,8-11H,4,7,12-16H2,1-3H3
• InChIKey: JWWPLSIKNMWCJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[5-(methoxymethyl)-2-furoyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.506791
• LogD (pH = 7.4): 3.506791
• Log P: 3.506791
• 摩尔折射率: 110.7491 cm^3
• 极化性: 42.3889 Å^3
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.99
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 5