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

• ChemBase编号: 652081
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: n1c(C(=O)O)c(ccc1N1CCC(CCN2C(=O)CCC2)CC1)Cl
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C17H22ClN3O3/c18-13-3-4-14(19-16(13)17(23)24)20-9-5-12(6-10-20)7-11-21-8-1-2-15(21)22/h3-4,12H,1-2,5-11H2,(H,23,24)
• InChIKey: WNHKZFAOAIEBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid
• 别名: 3-chloro-6-{4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2087857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74437994
• LogD (pH = 7.4): -0.7261477
• Log P: 1.1467861
• 摩尔折射率: 92.4458 cm^3
• 极化性: 34.883392 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.8
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5