3-chloro-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 750887
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: n1c(C(=O)O)c(ccc1N1CC(N2C(C)CCCC2)C1)Cl
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C15H20ClN3O2/c1-10-4-2-3-7-19(10)11-8-18(9-11)13-6-5-12(16)14(17-13)15(20)21/h5-6,10-11H,2-4,7-9H2,1H3,(H,20,21)
• InChIKey: PGTJBEZWQMIJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8578332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53888863
• LogD (pH = 7.4): 0.51521266
• Log P: 0.5517593
• 摩尔折射率: 82.6133 cm^3
• 极化性: 31.476439 Å^3
• 极化表面积: 56.67 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: 2.11
• LOG S: -3.26
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3