6-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 319542
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(N2CCC(CCN3C(=O)CCC3)CC2)cccc1C(=O)O
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c21-16-5-2-9-20(16)12-8-13-6-10-19(11-7-13)15-4-1-3-14(18-15)17(22)23/h1,3-4,13H,2,5-12H2,(H,22,23)
• InChIKey: ZFVWPDOUDASAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid
• 别名: 6-{4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}-2-pyridinecarboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 1.7278346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2365162
• LogD (pH = 7.4): -0.78147197
• Log P: -0.22113656
• 摩尔折射率: 87.641 cm^3
• 极化性: 32.942913 Å^3
• 极化表面积: 73.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.1
• 极化表面积: 73.74 Å^2