2-{4-[(ethylcarbamoyl)methyl]piperazin-1-yl}-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 596076
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-21-18(25)14-23-10-12-24(13-11-23)19-16(20(26)27)8-9-17(22-19)15-6-4-3-5-7-15/h3-9H,2,10-14H2,1H3,(H,21,25)(H,26,27)
• InChIKey: ZSOQSXDGIAARQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(ethylcarbamoyl)methyl]piperazin-1-yl}-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{4-[(ethylcarbamoyl)methyl]piperazin-1-yl}-6-phenylpyridine-3-carboxylic acid
• 别名: 2-{4-[2-(ethylamino)-2-oxoethyl]-1-piperazinyl}-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4861944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.13035233
• LogD (pH = 7.4): -0.74652
• Log P: 0.06774267
• 摩尔折射率: 104.2658 cm^3
• 极化性: 40.5821 Å^3
• 极化表面积: 85.77 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: 2
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6