2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 497212
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-13-5-6-15(18(23)24)17(20-13)22-8-3-4-14(12-22)16-19-7-9-21(16)10-11-25-2/h5-7,9,14H,3-4,8,10-12H2,1-2H3,(H,23,24)
• InChIKey: MWDGUYYMSZLEKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-6-methylpyridine-3-carboxylic acid
• 别名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.655663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8773649
• LogD (pH = 7.4): -0.15346408
• Log P: -0.08500762
• 摩尔折射率: 95.4688 cm^3
• 极化性: 35.64328 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: 0.72
• LOG S: -2.33
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6