6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 685624
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(c2ncc(C(=O)O)cc2)CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C18H28N4O2/c1-14(21-11-9-20(2)10-12-21)15-5-7-22(8-6-15)17-4-3-16(13-19-17)18(23)24/h3-4,13-15H,5-12H2,1-2H3,(H,23,24)
• InChIKey: TVIVAJZGGODTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 6-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9122874
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5978473
• LogD (pH = 7.4): -0.8909683
• Log P: -0.87837875
• 摩尔折射率: 96.6374 cm^3
• 极化性: 36.590218 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: 0.95
• LOG S: -2.44
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4