2-{[4-(2-phenylphenyl)piperazin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 614139
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c(CN2CCN(c3c(c4ccccc4)cccc3)CC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCN(CC1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c27-23(28)20-10-6-12-24-21(20)17-25-13-15-26(16-14-25)22-11-5-4-9-19(22)18-7-2-1-3-8-18/h1-12H,13-17H2,(H,27,28)
• InChIKey: DWRWQPZDFRMALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-phenylphenyl)piperazin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[4-(2-phenylphenyl)piperazin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-[(4-biphenyl-2-ylpiperazin-1-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.157875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1819472
• LogD (pH = 7.4): 0.76068366
• Log P: 1.1866289
• 摩尔折射率: 110.8626 cm^3
• 极化性: 43.46959 Å^3
• 极化表面积: 56.67 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: 1.29
• LOG S: -3.02
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5