ethyl 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 361456
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(C(=O)N2CC(C(=O)OCC)CCC2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H23NO4/c1-4-23-19(22)14-6-5-9-20(11-14)18(21)17-13(3)15-10-12(2)7-8-16(15)24-17/h7-8,10,14H,4-6,9,11H2,1-3H3
• InChIKey: DUEOTEWCKYIIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1089256
• LogD (pH = 7.4): 3.1089256
• Log P: 3.1089256
• 摩尔折射率: 91.4764 cm^3
• 极化性: 35.84162 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.11
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 2