4-{1-[2-(diethylamino)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 534271
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CN(CC)CC)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)CC
• InChI: InChI=1S/C18H26N2O3/c1-3-19(4-2)13-17(21)20-11-5-6-16(12-20)14-7-9-15(10-8-14)18(22)23/h7-10,16H,3-6,11-13H2,1-2H3,(H,22,23)
• InChIKey: ZUOYKZUVGOGANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(diethylamino)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(diethylamino)acetyl]piperidin-3-yl}benzoic acid
• 别名: 4-[1-(N,N-diethylglycyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69284755
• LogD (pH = 7.4): -0.75114584
• Log P: -0.68609786
• 摩尔折射率: 91.1503 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: 3.01
• LOG S: -4.09
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6