6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 453501
• 分子式: C12H14N2O3
• 平均质量: 234.25116
• 单一同位素质量: 234.10044232
• SMILES: N1(C(=O)CCC(C1)C(=O)O)Cc1ncccc1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C12H14N2O3/c15-11-5-4-9(12(16)17)7-14(11)8-10-3-1-2-6-13-10/h1-3,6,9H,4-5,7-8H2,(H,16,17)
• InChIKey: BUHAPPDMXGODJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• 别名: 6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7350128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.501057
• LogD (pH = 7.4): -3.1212566
• Log P: -0.6085824
• 摩尔折射率: 59.775 cm^3
• 极化性: 23.358011 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -0.53
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3