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

• ChemBase编号: 629113
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(c2ncc(C#N)cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H23N3O2/c1-13-12-20(16-3-2-14(10-18)11-19-16)7-6-17(13,21)15-4-8-22-9-5-15/h2-3,11,13,15,21H,4-9,12H2,1H3/t13-,17+/m1/s1
• InChIKey: WCTGUMBLYHDTRI-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-3-carbonitrile
• IUPAC传统名: 6-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 6-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]nicotinonitrile

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): 1.4566483
• LogD (pH = 7.4): 1.4571038
• Log P: 1.4571097
• 摩尔折射率: 85.6886 cm^3
• 极化性: 32.517563 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: 1.68
• LOG S: -3.1
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2