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

• ChemBase编号: 846505
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C17H24N4O3/c1-24-17-13(10-18)14(2-6-19-17)21-9-5-15(16(23)11-21)20-7-3-12(22)4-8-20/h2,6,12,15-16,22-23H,3-5,7-9,11H2,1H3/t15-,16-/m1/s1
• InChIKey: AMWWLEWHVLJSRA-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165677
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.218431
• LogD (pH = 7.4): -1.5128976
• Log P: -0.18892926
• 摩尔折射率: 91.1005 cm^3
• 极化性: 34.676346 Å^3
• 极化表面积: 92.85 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: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -1.09
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 3