N-{3-oxo-3-[3-(4-phenylbenzoyl)piperidin-1-yl]propyl}acetamide

• ChemBase编号: 333556
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CCNC(=O)C)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-17(26)24-14-13-22(27)25-15-5-8-21(16-25)23(28)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,21H,5,8,13-16H2,1H3,(H,24,26)
• InChIKey: BLNSLVQQGICVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-oxo-3-[3-(4-phenylbenzoyl)piperidin-1-yl]propyl}acetamide
• IUPAC传统名: N-{3-oxo-3-[3-(4-phenylbenzoyl)piperidin-1-yl]propyl}acetamide
• 别名: N-{3-[3-(4-biphenylylcarbonyl)-1-piperidinyl]-3-oxopropyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.445562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1792758
• LogD (pH = 7.4): 2.1792758
• Log P: 2.1792758
• 摩尔折射率: 108.9434 cm^3
• 极化性: 43.28056 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.76
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6