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

• ChemBase编号: 444924
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: N#Cc1cccc(n1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H23N3O2/c1-13-12-20(16-4-2-3-15(11-18)19-16)8-7-17(13,21)14-5-9-22-10-6-14/h2-4,13-14,21H,5-10,12H2,1H3/t13-,17+/m1/s1
• InChIKey: ZZZPSJZMXIBIOC-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8426547
• LogD (pH = 7.4): 1.8429561
• Log P: 1.84296
• 摩尔折射率: 85.3166 cm^3
• 极化性: 32.523506 Å^3
• 极化表面积: 69.38 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.75
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2