6-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 417023
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n(ccn1)CCOC)C1CCN(c2nc(C(=O)O)ccc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-24-12-11-21-10-7-18-16(21)13-5-8-20(9-6-13)15-4-2-3-14(19-15)17(22)23/h2-4,7,10,13H,5-6,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: HXOSPNDRBJRRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}pyridine-2-carboxylic acid
• 别名: 6-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7274536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6084496
• LogD (pH = 7.4): 0.05337896
• Log P: 0.15603954
• 摩尔折射率: 90.6593 cm^3
• 极化性: 33.88888 Å^3
• 极化表面积: 80.48 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: 0.27
• LOG S: -1.84
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6