2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 863261
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-21-10-11-22(13-15(21)9-12-23)18-16(19(24)25)7-8-17(20-18)14-5-3-2-4-6-14/h2-8,15,23H,9-13H2,1H3,(H,24,25)
• InChIKey: KMFIVUSVNCTKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-6-phenylpyridine-3-carboxylic acid
• 别名: 2-[3-(2-hydroxyethyl)-4-methyl-1-piperazinyl]-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4766428
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31756538
• LogD (pH = 7.4): -0.37579614
• Log P: -0.2741246
• 摩尔折射率: 97.5416 cm^3
• 极化性: 38.152966 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.0
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5