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

• ChemBase编号: 627941
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C19H25N3O4/c1-14-6-8-15(9-7-14)21-12-11-20(13-17(21)23)18(24)16-5-3-4-10-22(16)19(25)26-2/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: FCONIYWBCQBTHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3039875
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3353179
• LogD (pH = 7.4): 1.3353179
• Log P: 1.3353179
• 摩尔折射率: 96.0204 cm^3
• 极化性: 37.08168 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: 1.26
• LOG S: -2.9
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3