methyl 4-oxo-4-{4-[2-(phenylcarbamoyl)ethyl]piperidin-1-yl}butanoate

• ChemBase编号: 358141
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC(=O)OC)CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C19H26N2O4/c1-25-19(24)10-9-18(23)21-13-11-15(12-14-21)7-8-17(22)20-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,20,22)
• InChIKey: QACDKGSZYSKFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-{4-[2-(phenylcarbamoyl)ethyl]piperidin-1-yl}butanoate
• IUPAC传统名: methyl 4-oxo-4-{4-[2-(phenylcarbamoyl)ethyl]piperidin-1-yl}butanoate
• 别名: methyl 4-[4-(3-anilino-3-oxopropyl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.203858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5284032
• LogD (pH = 7.4): 1.5284033
• Log P: 1.5284033
• 摩尔折射率: 95.757 cm^3
• 极化性: 36.728527 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: 1.77
• LOG S: -4.21
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7