ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 665198
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cc4c(OCC4)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H31N3O3/c1-2-26-21(25)24-11-9-23(10-12-24)19-4-3-8-22(16-19)15-17-5-6-20-18(14-17)7-13-27-20/h5-6,14,19H,2-4,7-13,15-16H2,1H3
• InChIKey: PMULQBQQKUIPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8159475
• LogD (pH = 7.4): 0.8644794
• Log P: 2.331182
• 摩尔折射率: 106.2973 cm^3
• 极化性: 41.313667 Å^3
• 极化表面积: 45.25 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: 3.77
• LOG S: -2.67
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3