6-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 504639
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: N1(c2nc(C#N)ccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1cccc(n1)C#N
• InChI: InChI=1S/C14H19N3O/c1-3-11-10-17(8-7-14(11,2)18)13-6-4-5-12(9-15)16-13/h4-6,11,18H,3,7-8,10H2,1-2H3/t11-,14+/m0/s1
• InChIKey: OBUOGOQWZPKEJJ-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.708243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2222445
• LogD (pH = 7.4): 2.2225459
• Log P: 2.2225497
• 摩尔折射率: 71.3727 cm^3
• 极化性: 27.028326 Å^3
• 极化表面积: 60.15 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.88
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 2