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

• ChemBase编号: 363081
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C17H22N4O2/c1-3-20-10-8-18-15(20)13-5-4-9-21(11-13)16-14(17(22)23)7-6-12(2)19-16/h6-8,10,13H,3-5,9,11H2,1-2H3,(H,22,23)
• InChIKey: ROJGYDFMOBHPER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.655664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4756885
• LogD (pH = 7.4): 0.25999364
• Log P: 0.32482684
• 摩尔折射率: 89.1739 cm^3
• 极化性: 33.090363 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.55
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4