2-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 609810
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)c(C(=O)O)cccn1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ncccc1C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-18-7-9-19(10-8-18)13-4-6-20(11-14(13)21)15-12(16(22)23)3-2-5-17-15/h2-3,5,13-14,21H,4,6-11H2,1H3,(H,22,23)/t13-,14-/m1/s1
• InChIKey: NEYNADPCQZWCSJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 2-[(3R*,4R*)-3-hydroxy-4-(4-methyl-1-piperazinyl)-1-piperidinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.139468
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1979156
• LogD (pH = 7.4): -2.4340546
• Log P: -2.4610138
• 摩尔折射率: 88.4977 cm^3
• 极化性: 33.55454 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 3
• 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: -0.33
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 3