5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine-2-carboxylic acid

• ChemBase编号: 680952
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(ncc(nc1)c1ccc(C(N2CCCCC2)C)cc1)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)c1cnc(cn1)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C18H21N3O2/c1-13(21-9-3-2-4-10-21)14-5-7-15(8-6-14)16-11-20-17(12-19-16)18(22)23/h5-8,11-13H,2-4,9-10H2,1H3,(H,22,23)
• InChIKey: WHLGMHJAJXOALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine-2-carboxylic acid
• 别名: 5-[4-(1-piperidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4957345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08847925
• LogD (pH = 7.4): 0.0899815
• Log P: 0.09113415
• 摩尔折射率: 88.4961 cm^3
• 极化性: 35.514896 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.95
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4