ethyl 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 402348
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)OCC)CCC(N2CC(N3CCN(CC3)c3ccccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H36N4O2/c1-2-29-23(28)26-13-10-21(11-14-26)27-12-6-9-22(19-27)25-17-15-24(16-18-25)20-7-4-3-5-8-20/h3-5,7-8,21-22H,2,6,9-19H2,1H3
• InChIKey: APVNAFDMDKFNST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-(4-phenyl-1-piperazinyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9362781
• LogD (pH = 7.4): 0.5665876
• Log P: 2.642418
• 摩尔折射率: 117.8615 cm^3
• 极化性: 45.54439 Å^3
• 极化表面积: 39.26 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3