3-(2-methoxyethyl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid

• ChemBase编号: 418150
• 分子式: C15H26N2O4
• 平均质量: 298.37794
• 单一同位素质量: 298.18925732
• SMILES: C1(C(=O)O)(CN(CCN2C(=O)CCC2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CCN1CCCC1=O)C(=O)O
• InChI: InChI=1S/C15H26N2O4/c1-21-11-6-15(14(19)20)5-3-7-16(12-15)9-10-17-8-2-4-13(17)18/h2-12H2,1H3,(H,19,20)
• InChIKey: BXFJITFAAWDORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6101108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6344173
• LogD (pH = 7.4): -2.6355839
• Log P: -2.6314268
• 摩尔折射率: 79.1835 cm^3
• 极化性: 30.888054 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.87
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7