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

• ChemBase编号: 749134
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(c(N2C[C@@H]([C@H](CC2)CO)O)ccnc1OC)C#N
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C13H17N3O3/c1-19-13-10(6-14)11(2-4-15-13)16-5-3-9(8-17)12(18)7-16/h2,4,9,12,17-18H,3,5,7-8H2,1H3/t9-,12+/m1/s1
• InChIKey: KINYCNPXJBQYTG-SKDRFNHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10015276
• LogD (pH = 7.4): -0.09821168
• Log P: -0.098186836
• 摩尔折射率: 70.633 cm^3
• 极化性: 26.532022 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -1.53
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3