4-{1-[4-(dimethylamino)butanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 480097
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCCN(C)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN(CCCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H26N2O3/c1-19(2)11-4-6-17(21)20-12-3-5-16(13-20)14-7-9-15(10-8-14)18(22)23/h7-10,16H,3-6,11-13H2,1-2H3,(H,22,23)
• InChIKey: IERVBFFTYRHUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(dimethylamino)butanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[4-(dimethylamino)butanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[4-(dimethylamino)butanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90235084
• LogD (pH = 7.4): -0.8915076
• Log P: -0.8905268
• 摩尔折射率: 91.1075 cm^3
• 极化性: 34.913525 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.51
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6