methyl 5-oxo-5-[3-(4-phenylbenzoyl)piperidin-1-yl]pentanoate

• ChemBase编号: 428228
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: N1(C(=O)CCCC(=O)OC)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H27NO4/c1-29-23(27)11-5-10-22(26)25-16-6-9-21(17-25)24(28)20-14-12-19(13-15-20)18-7-3-2-4-8-18/h2-4,7-8,12-15,21H,5-6,9-11,16-17H2,1H3
• InChIKey: SKVZLSRQTZQUCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-oxo-5-[3-(4-phenylbenzoyl)piperidin-1-yl]pentanoate
• IUPAC传统名: methyl 5-oxo-5-[3-(4-phenylbenzoyl)piperidin-1-yl]pentanoate
• 别名: methyl 5-[3-(4-biphenylylcarbonyl)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 16.38741
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4628716
• LogD (pH = 7.4): 3.4628718
• Log P: 3.4628718
• 摩尔折射率: 111.7039 cm^3
• 极化性: 44.67392 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.83
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7