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

• ChemBase编号: 323687
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: N#Cc1cccc(n1)N1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C15H20N4O2/c16-10-12-2-1-3-15(17-12)19-5-4-13(14(20)11-19)18-6-8-21-9-7-18/h1-3,13-14,20H,4-9,11H2/t13-,14-/m1/s1
• InChIKey: IIHMCZSCHWBFKG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[(3R*,4R*)-3-hydroxy-4-(4-morpholinyl)-1-piperidinyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.207084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72380096
• LogD (pH = 7.4): 0.66265184
• Log P: 0.81803226
• 摩尔折射率: 79.6155 cm^3
• 极化性: 30.377127 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -0.08
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 2