ethyl 4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 486993
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C(=O)(N1CC(N2CCN(C(=O)OCC)CC2)CCC1)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C20H27N3O4/c1-2-27-20(26)22-13-11-21(12-14-22)17-9-6-10-23(15-17)19(25)18(24)16-7-4-3-5-8-16/h3-5,7-8,17H,2,6,9-15H2,1H3
• InChIKey: XSSOJOAJJBIXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[oxo(phenyl)acetyl]-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): 1.1718413
• LogD (pH = 7.4): 1.6538023
• Log P: 1.6652191
• 摩尔折射率: 101.7951 cm^3
• 极化性: 39.358734 Å^3
• 极化表面积: 70.16 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: 2.33
• LOG S: -3.11
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3