N-{2-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-oxoethyl}acetamide

• ChemBase编号: 587779
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CNC(=O)C)CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H28N2O3/c1-14(23)21-12-18(24)22-11-5-6-16(13-22)19(25)15-7-9-17(10-8-15)20(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3,(H,21,23)
• InChIKey: AXBJQCKISIWVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.950879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.840094
• LogD (pH = 7.4): 1.8400929
• Log P: 1.840094
• 摩尔折射率: 97.7737 cm^3
• 极化性: 37.77209 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.94
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5