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

• ChemBase编号: 636138
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(c2c(C#N)cccn2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: N#Cc1cccnc1N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H23N3O2/c1-13-12-20(16-14(11-18)3-2-7-19-16)8-6-17(13,21)15-4-9-22-10-5-15/h2-3,7,13,15,21H,4-6,8-10,12H2,1H3/t13-,17+/m1/s1
• InChIKey: RGFNTCXRDSISEF-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.456189
• LogD (pH = 7.4): 1.457098
• Log P: 1.4571097
• 摩尔折射率: 85.6886 cm^3
• 极化性: 32.51949 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: 1.44
• LOG S: -2.89
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2