ethyl 1-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]piperidine-4-carboxylate

• ChemBase编号: 627309
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CCC(N2CCC(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C25H34N2O4/c1-5-30-25(29)19-8-12-26(13-9-19)20-10-14-27(15-11-20)24(28)23-18(4)21-7-6-16(2)17(3)22(21)31-23/h6-7,19-20H,5,8-15H2,1-4H3
• InChIKey: KSPOSLBIKHXOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]piperidine-4-carboxylate
• 别名: ethyl 1'-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57383686
• LogD (pH = 7.4): 2.3147924
• Log P: 3.4932456
• 摩尔折射率: 122.1227 cm^3
• 极化性: 47.61067 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -5.51
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3