ethyl 1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 745408
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)CC(C(=O)OCC)(CCOc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(o1)CN(C)C)CCOc1ccccc1
• InChI: InChI=1S/C24H32N2O5/c1-4-29-23(28)24(14-16-30-19-9-6-5-7-10-19)13-8-15-26(18-24)22(27)21-12-11-20(31-21)17-25(2)3/h5-7,9-12H,4,8,13-18H2,1-3H3
• InChIKey: IEDKTYWFEHAQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-{5-[(dimethylamino)methyl]-2-furoyl}-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7703097
• LogD (pH = 7.4): 2.4320102
• Log P: 2.8226588
• 摩尔折射率: 118.7771 cm^3
• 极化性: 45.818264 Å^3

Provided by Chembridge

• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.2