5-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)pentanoic acid

• ChemBase编号: 364186
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C17H23NO3/c1-17(14-7-3-2-4-8-14)11-10-15(19)18(13-17)12-6-5-9-16(20)21/h2-4,7-8H,5-6,9-13H2,1H3,(H,20,21)
• InChIKey: LHQNRWLOOLUFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)pentanoic acid
• IUPAC传统名: 5-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)pentanoic acid
• 别名: 5-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)pentanoic acid

理论计算性质

JChem

• Acid pKa: 4.4891553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3636885
• LogD (pH = 7.4): -0.40409237
• Log P: 2.413639
• 摩尔折射率: 80.8603 cm^3
• 极化性: 31.575388 Å^3
• 极化表面积: 57.61 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: 2.63
• LOG S: -4.04
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6