ethyl 2-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 392502
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C20H25NO5/c1-4-25-18(22)11-14-7-5-6-10-21(14)20(23)19-13(2)16-9-8-15(24-3)12-17(16)26-19/h8-9,12,14H,4-7,10-11H2,1-3H3
• InChIKey: PPTNQIXREMWKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.833944
• LogD (pH = 7.4): 2.833944
• Log P: 2.833944
• 摩尔折射率: 97.2667 cm^3
• 极化性: 38.443985 Å^3
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 6