ethyl 1-(2-methyl-1-benzofuran-5-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 616002
• 分子式: C26H29NO5
• 平均质量: 435.51216
• 单一同位素质量: 435.20457303
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)c1cc2cc(oc2cc1)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C26H29NO5/c1-3-30-25(29)26(13-16-31-22-7-5-4-6-8-22)11-14-27(15-12-26)24(28)20-9-10-23-21(18-20)17-19(2)32-23/h4-10,17-18H,3,11-16H2,1-2H3
• InChIKey: NGYAAHXJSPJCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methyl-1-benzofuran-5-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-methyl-1-benzofuran-5-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.103791
• LogD (pH = 7.4): 4.1037917
• Log P: 4.1037917
• 摩尔折射率: 122.1108 cm^3
• 极化性: 48.022957 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: 4.54
• LOG S: -5.64
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 6