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

• ChemBase编号: 704567
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CC[C@H]([C@@H](C1)O)N1CCOCC1)C
• InChI: InChI=1S/C17H24N4O2/c1-12-9-13(2)19-17(14(12)10-18)21-4-3-15(16(22)11-21)20-5-7-23-8-6-20/h9,15-16,22H,3-8,11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: JBIUUZBBIUFHCA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-hydroxy-4-(4-morpholinyl)-1-piperidinyl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.207025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45313108
• LogD (pH = 7.4): 0.93738616
• Log P: 1.0769736
• 摩尔折射率: 89.6202 cm^3
• 极化性: 33.896206 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.23
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 2