methyl 2-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 641258
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: N1(C(C(=O)N2CC(=O)N(c3cc(Cl)ccc3)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O4/c1-26-18(25)22-8-3-2-7-15(22)17(24)20-9-10-21(16(23)12-20)14-6-4-5-13(19)11-14/h4-6,11,15H,2-3,7-10,12H2,1H3
• InChIKey: JEKXZDVNJIGVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.297651
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4259412
• LogD (pH = 7.4): 1.4259412
• Log P: 1.4259412
• 摩尔折射率: 95.784 cm^3
• 极化性: 37.243523 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.28
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3