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

• ChemBase编号: 496484
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(CN2CCN(CCc3ccncc3)CC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C18H22N4O2/c23-18(24)16-2-1-6-20-17(16)14-22-12-10-21(11-13-22)9-5-15-3-7-19-8-4-15/h1-4,6-8H,5,9-14H2,(H,23,24)
• InChIKey: MCTHJMBBIFPYAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5572877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6975358
• LogD (pH = 7.4): -1.6858612
• Log P: -1.6154509
• 摩尔折射率: 92.4386 cm^3
• 极化性: 35.5847 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: 0.49
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6