ethyl 4-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 855176
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCc1ccccc1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H31N3O4/c1-2-29-22(28)24-15-13-23(14-16-24)21(27)19-10-11-20(26)25(17-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,19H,2,6,9-17H2,1H3
• InChIKey: DEWPEWILZYCNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[6-oxo-1-(3-phenylpropyl)-3-piperidinyl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6155125
• LogD (pH = 7.4): 1.615513
• Log P: 1.615513
• 摩尔折射率: 110.1192 cm^3
• 极化性: 42.674637 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.48
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5