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

• ChemBase编号: 780838
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: n1c(C(=O)O)c(ccc1N1CC(c2n(ccn2)CCN(C)C)CCC1)Cl
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ccc(c(n1)C(=O)O)Cl)C
• InChI: InChI=1S/C18H24ClN5O2/c1-22(2)10-11-23-9-7-20-17(23)13-4-3-8-24(12-13)15-6-5-14(19)16(21-15)18(25)26/h5-7,9,13H,3-4,8,10-12H2,1-2H3,(H,25,26)
• InChIKey: OGOYKKHELPNWEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2070363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8333649
• LogD (pH = 7.4): 0.08818567
• Log P: 0.09071587
• 摩尔折射率: 102.2857 cm^3
• 极化性: 38.462044 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.79
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6