(3R,4R)-4-(hydroxymethyl)-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]piperidin-3-ol

• ChemBase编号: 611981
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(nc(N2C[C@@H]([C@H](CC2)CO)O)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C16H24N4O3/c21-11-12-4-7-20(10-14(12)22)15-9-17-8-13(18-15)16(23)19-5-2-1-3-6-19/h8-9,12,14,21-22H,1-7,10-11H2/t12-,14+/m1/s1
• InChIKey: LTESJGIGBDDLQW-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[6-(1-piperidinylcarbonyl)-2-pyrazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4369545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.48007607
• LogD (pH = 7.4): -0.48007536
• Log P: -0.4800753
• 摩尔折射率: 86.9331 cm^3
• 极化性: 32.61607 Å^3
• 极化表面积: 89.79 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: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.04
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3