4-[1-(2-ethoxy-2-methylpropanoyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 319243
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)C(OCC)(C)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCOC(C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)(C)C
• InChI: InChI=1S/C18H25NO4/c1-4-23-18(2,3)17(22)19-11-5-6-15(12-19)13-7-9-14(10-8-13)16(20)21/h7-10,15H,4-6,11-12H2,1-3H3,(H,20,21)
• InChIKey: KITCZCXEIDVUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-ethoxy-2-methylpropanoyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(2-ethoxy-2-methylpropanoyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-(2-ethoxy-2-methylpropanoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1629809
• LogD (pH = 7.4): -0.51122546
• Log P: 2.6080062
• 摩尔折射率: 88.6333 cm^3
• 极化性: 34.091236 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.12
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5