N-{[1-(4-oxopentanoyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 596599
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)CCC(=O)C)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CC(=O)CCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-18(27)9-14-23(28)26-15-5-6-19(17-26)16-25-24(29)22-12-10-21(11-13-22)20-7-3-2-4-8-20/h2-4,7-8,10-13,19H,5-6,9,14-17H2,1H3,(H,25,29)
• InChIKey: IOSOXKCBLDPNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-oxopentanoyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(4-oxopentanoyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-{[1-(4-oxopentanoyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6051333
• LogD (pH = 7.4): 2.6051338
• Log P: 2.6051338
• 摩尔折射率: 114.0552 cm^3
• 极化性: 44.92355 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.27
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7