methyl 1-(2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetyl)piperidine-4-carboxylate

• ChemBase编号: 855829
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H31N3O4/c1-33-26(32)22-11-14-28(15-12-22)24(30)17-23-25(31)27-13-16-29(23)18-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,22-23H,11-18H2,1H3,(H,27,31)
• InChIKey: FJLNJBCVRPRWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetyl)piperidine-4-carboxylate
• 别名: methyl 1-{[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.084842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9036877
• LogD (pH = 7.4): 2.001971
• Log P: 2.0714264
• 摩尔折射率: 125.8673 cm^3
• 极化性: 50.300686 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.91
• LOG S: -3.24
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6