N-(2-methoxy-2-methylpropyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 389629
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCC(C(=O)NCC(OC)(C)C)C1)CCCc1ccccc1
• Canonical SMILES: COC(CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,25-3)15-21-19(24)17-11-12-18(23)22(14-17)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15H2,1-3H3,(H,21,24)
• InChIKey: OYSKHAHCTXKWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-2-methylpropyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxy-2-methylpropyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-(2-methoxy-2-methylpropyl)-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.70662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9918997
• LogD (pH = 7.4): 1.9919
• Log P: 1.9919001
• 摩尔折射率: 98.6295 cm^3
• 极化性: 38.48962 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.47
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8