3-chloro-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 790725
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: n1c(C(=O)O)c(ccc1N1CCN(CC1)C/C=C/c1ccccc1)Cl
• Canonical SMILES: OC(=O)c1nc(ccc1Cl)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H20ClN3O2/c20-16-8-9-17(21-18(16)19(24)25)23-13-11-22(12-14-23)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2,(H,24,25)/b7-4+
• InChIKey: RAVXXZOJCGONBW-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyridine-2-carboxylic acid
• 别名: 3-chloro-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.90076303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.637372
• LogD (pH = 7.4): 1.3577569
• Log P: 1.6398517
• 摩尔折射率: 101.3135 cm^3
• 极化性: 37.910053 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: 1.23
• LOG S: -2.86
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5