methyl 4-oxo-4-[3-(4-phenylbenzoyl)piperidin-1-yl]butanoate

• ChemBase编号: 572927
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: N1(C(=O)CCC(=O)OC)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25NO4/c1-28-22(26)14-13-21(25)24-15-5-8-20(16-24)23(27)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3
• InChIKey: VFSYRHHEFLDDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-[3-(4-phenylbenzoyl)piperidin-1-yl]butanoate
• IUPAC传统名: methyl 4-oxo-4-[3-(4-phenylbenzoyl)piperidin-1-yl]butanoate
• 别名: methyl 4-[3-(4-biphenylylcarbonyl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 16.387407
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0183032
• LogD (pH = 7.4): 3.0183032
• Log P: 3.0183032
• 摩尔折射率: 107.1029 cm^3
• 极化性: 42.829964 Å^3
• 极化表面积: 63.68 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: 4.01
• LOG S: -4.38
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6