1-(4-phenylbenzoyl)piperidine-4-carboxylic acid

• ChemBase编号: 122590
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H19NO3/c21-18(20-12-10-17(11-13-20)19(22)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,23)
• InChIKey: GABASQJONDKFTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylbenzoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-phenylbenzoyl)piperidine-4-carboxylic acid
• 别名: 1-([1,1'-biphenyl]-4-carbonyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 162216943
• PubChem CID: 893053

理论计算性质

• Acid pKa: 4.233702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7047106
• LogD (pH = 7.4): -0.018684583
• Log P: 2.9915743
• 摩尔折射率: 88.4479 cm^3
• 极化性: 34.938595 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true