3-chloro-6-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 463607
• 分子式: C17H25ClN4O2
• 平均质量: 352.859
• 单一同位素质量: 352.16660374
• SMILES: n1c(C(=O)O)c(ccc1N1CCN(C2CCN(CC2)CC)CC1)Cl
• Canonical SMILES: CCN1CCC(CC1)N1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C17H25ClN4O2/c1-2-20-7-5-13(6-8-20)21-9-11-22(12-10-21)15-4-3-14(18)16(19-15)17(23)24/h3-4,13H,2,5-12H2,1H3,(H,23,24)
• InChIKey: PPOBDYZXVMORCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8888936
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4413531
• LogD (pH = 7.4): -0.44685748
• Log P: -0.42055848
• 摩尔折射率: 96.582 cm^3
• 极化性: 36.673656 Å^3
• 极化表面积: 59.91 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: -0.47
• LOG S: -1.37
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4