methyl 4-oxo-4-(3-{[(4-phenylphenyl)formamido]methyl}piperidin-1-yl)butanoate

• ChemBase编号: 509566
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: N1(C(=O)CCC(=O)OC)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-30-23(28)14-13-22(27)26-15-5-6-18(17-26)16-25-24(29)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-17H2,1H3,(H,25,29)
• InChIKey: FNGNSGIDYMTDBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.421402
• LogD (pH = 7.4): 2.4214022
• Log P: 2.4214022
• 摩尔折射率: 115.2732 cm^3
• 极化性: 45.604515 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.83
• LOG S: -5.67
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7