1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 858726
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(OC2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-18-8-6-13(7-9-18)23-15-5-3-2-4-14(15)19-11-12(17(21)22)10-16(19)20/h2-5,12-13H,6-11H2,1H3,(H,21,22)
• InChIKey: IUKFSUHWFGBXBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5817888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1830149
• LogD (pH = 7.4): -2.2052398
• Log P: -2.180823
• 摩尔折射率: 84.9324 cm^3
• 极化性: 33.067654 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.42
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4