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

• ChemBase编号: 560274
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-2-25-14-12-23-20(25)17-9-6-13-26(15-17)21-18(22(27)28)10-11-19(24-21)16-7-4-3-5-8-16/h3-5,7-8,10-12,14,17H,2,6,9,13,15H2,1H3,(H,27,28)
• InChIKey: NKJUTIALSMMBHX-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-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• 别名: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.727288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4257483
• LogD (pH = 7.4): 2.269937
• Log P: 2.6286824
• 摩尔折射率: 109.3466 cm^3
• 极化性: 42.259506 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.32
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5