methyl 4-({[6-oxo-1-(3-phenylpropyl)piperidin-3-yl]formamido}methyl)benzoate

• ChemBase编号: 332591
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(C(=O)OC)cc2)C1)CCCc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-30-24(29)20-11-9-19(10-12-20)16-25-23(28)21-13-14-22(27)26(17-21)15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,21H,5,8,13-17H2,1H3,(H,25,28)
• InChIKey: GDHLQQSHFAFDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[6-oxo-1-(3-phenylpropyl)piperidin-3-yl]formamido}methyl)benzoate
• IUPAC传统名: methyl 4-({[6-oxo-1-(3-phenylpropyl)piperidin-3-yl]formamido}methyl)benzoate
• 别名: methyl 4-[({[6-oxo-1-(3-phenylpropyl)-3-piperidinyl]carbonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 15.225372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0696738
• LogD (pH = 7.4): 3.069674
• Log P: 3.069674
• 摩尔折射率: 115.1669 cm^3
• 极化性: 44.4423 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.79
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8