2-(2-ethoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 401938
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N1CCCCC1)C1CCN(C(c2c(OCC)cccc2)C(=O)O)CC1
• Canonical SMILES: CCOc1ccccc1C(N1CCC(CC1)C(=O)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-2-27-18-9-5-4-8-17(18)19(21(25)26)22-14-10-16(11-15-22)20(24)23-12-6-3-7-13-23/h4-5,8-9,16,19H,2-3,6-7,10-15H2,1H3,(H,25,26)
• InChIKey: CIDUPYXEHONYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2-ethoxyphenyl)[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: (2-ethoxyphenyl)[4-(piperidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.325487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36059666
• LogD (pH = 7.4): -0.37326375
• Log P: -0.3605362
• 摩尔折射率: 103.7819 cm^3
• 极化性: 40.42035 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.61
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6