2-(piperidine-3-carbonyl)pyridine; carbonic acid

• ChemBase编号: 310243
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: C(=O)(c1ncccc1)C1CNCCC1.C(=O)(O)O
• Canonical SMILES: O=C(c1ccccn1)C1CCCNC1.OC(=O)O
• InChI: InChI=1S/C11H14N2O.CH2O3/c14-11(9-4-3-6-12-8-9)10-5-1-2-7-13-10;2-1(3)4/h1-2,5,7,9,12H,3-4,6,8H2;(H2,2,3,4)
• InChIKey: NYELDUMHAQAYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidine-3-carbonyl)pyridine; carbonic acid
• IUPAC传统名: 2-(piperidine-3-carbonyl)pyridine; carbonic acid
• 别名: 3-piperidinyl(2-pyridinyl)methanone - carbonic acid (2:1)

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.189958
• LogD (pH = 7.4): -0.9850118
• Log P: 0.9585566
• 摩尔折射率: 54.2095 cm^3
• 极化性: 21.333408 Å^3
• 极化表面积: 41.99 Å^2