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

• ChemBase编号: 389849
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: n1c(C(=O)O)c(ccc1N1CC(CCC(=O)N(C)C)CCC1)Cl
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C16H22ClN3O3/c1-19(2)14(21)8-5-11-4-3-9-20(10-11)13-7-6-12(17)15(18-13)16(22)23/h6-7,11H,3-5,8-10H2,1-2H3,(H,22,23)
• InChIKey: YIIYZHFRVJGPGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2100648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.861754
• LogD (pH = 7.4): -0.60958827
• Log P: 1.265646
• 摩尔折射率: 89.4288 cm^3
• 极化性: 33.767117 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: 0.97
• LOG S: -2.51
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5