1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxylic acid

• ChemBase编号: 753681
• 分子式: C12H20N2O4
• 平均质量: 256.2982
• 单一同位素质量: 256.14230713
• SMILES: N1(C(=O)CCC(C(=O)O)C1)CCN1CCOCC1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C12H20N2O4/c15-11-2-1-10(12(16)17)9-14(11)4-3-13-5-7-18-8-6-13/h10H,1-9H2,(H,16,17)
• InChIKey: OERDBLRPTVSJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxylic acid
• 别名: 1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0910087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9151387
• LogD (pH = 7.4): -3.792584
• Log P: -2.908479
• 摩尔折射率: 64.9351 cm^3
• 极化性: 25.40109 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: -0.91
• LOG S: -1.6
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4