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

• ChemBase编号: 651130
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: c1(N2C[C@@H]([C@H](CC2)CO)O)c(C#N)ccc(n1)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1nc(C)ccc1C#N
• InChI: InChI=1S/C13H17N3O2/c1-9-2-3-10(6-14)13(15-9)16-5-4-11(8-17)12(18)7-16/h2-3,11-12,17-18H,4-5,7-8H2,1H3/t11-,12+/m1/s1
• InChIKey: HNGLWCYTSNJXNO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.436967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18625346
• LogD (pH = 7.4): 0.19079632
• Log P: 0.1908546
• 摩尔折射率: 68.7613 cm^3
• 极化性: 25.74698 Å^3
• 极化表面积: 80.38 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: 2
• Log P: -0.18
• LOG S: -1.12
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 2