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

• ChemBase编号: 336545
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C2CN(c3nc(C(=O)O)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1cccc(n1)C(=O)O)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)11-12-22-10-8-19-17(22)14-5-4-9-23(13-14)16-7-3-6-15(20-16)18(24)25/h3,6-8,10,14H,4-5,9,11-13H2,1-2H3,(H,24,25)
• InChIKey: NLXFDWSARLSKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)pyridine-2-carboxylic acid
• 别名: 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: 1.7273196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5446792
• LogD (pH = 7.4): -0.62109345
• Log P: -0.5330602
• 摩尔折射率: 97.4809 cm^3
• 极化性: 36.53584 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: 0.45
• LOG S: -2.09
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6