6-[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 827376
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: N#Cc1cccc(n1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H24N6O/c21-14-16-4-3-6-20(23-16)26-9-7-17(18(27)15-26)24-10-12-25(13-11-24)19-5-1-2-8-22-19/h1-6,8,17-18,27H,7,9-13,15H2/t17-,18-/m1/s1
• InChIKey: KWCVJUZNFCXWRJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-{(3R*,4R*)-3-hydroxy-4-[4-(2-pyridinyl)-1-piperazinyl]-1-piperidinyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.207201
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.10902722
• LogD (pH = 7.4): 1.728476
• Log P: 2.1515577
• 摩尔折射率: 105.2462 cm^3
• 极化性: 39.50676 Å^3
• 极化表面积: 79.52 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: 1
• Log P: 0.66
• LOG S: -1.68
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 3