4-(1-cyclobutanecarbonylpiperidin-3-yl)benzoic acid

• ChemBase编号: 782421
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: N1(C(=O)C2CCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)C1CCC1
• InChI: InChI=1S/C17H21NO3/c19-16(13-3-1-4-13)18-10-2-5-15(11-18)12-6-8-14(9-7-12)17(20)21/h6-9,13,15H,1-5,10-11H2,(H,20,21)
• InChIKey: FWRHVHZOCASKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclobutanecarbonylpiperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-cyclobutanecarbonylpiperidin-3-yl)benzoic acid
• 别名: 4-[1-(cyclobutylcarbonyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2031288
• LogD (pH = 7.4): -0.47107708
• Log P: 2.6481545
• 摩尔折射率: 80.2243 cm^3
• 极化性: 30.821342 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.76
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3