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

• ChemBase编号: 395499
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O4/c1-2-29-22(28)24-15-13-23(14-16-24)19-9-6-12-25(17-19)21(27)20(26)11-10-18-7-4-3-5-8-18/h3-5,7-8,19H,2,6,9-17H2,1H3
• InChIKey: DFCKIGMAGMTDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-oxo-4-phenylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-oxo-4-phenylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(2-oxo-4-phenylbutanoyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.449299
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0143192
• LogD (pH = 7.4): 2.5076394
• Log P: 2.519514
• 摩尔折射率: 110.852 cm^3
• 极化性: 43.057697 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.64
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5