6-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 376460
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: N1(C(CN(Cc2nc(C(=O)O)ccc2)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H19N3O3/c1-15-5-6-16(8-11(15)9-17)7-10-3-2-4-12(14-10)13(18)19/h2-4,11,17H,5-9H2,1H3,(H,18,19)
• InChIKey: MWDCOMOAYWMVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.94930375
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7039747
• LogD (pH = 7.4): -2.799782
• Log P: -2.6898806
• 摩尔折射率: 70.8184 cm^3
• 极化性: 27.61754 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 2
• Log P: -1.41
• LOG S: 0.07
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4