5-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 604070
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C16H21N3O3/c1-12-11-19(7-5-16(12,21)6-8-22-2)15(20)13-3-4-14(9-17)18-10-13/h3-4,10,12,21H,5-8,11H2,1-2H3/t12-,16-/m1/s1
• InChIKey: DLRDYJIJJMUMOS-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.4039345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.029647933
• LogD (pH = 7.4): 0.029648377
• Log P: 0.029648425
• 摩尔折射率: 82.0617 cm^3
• 极化性: 31.293001 Å^3
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.41
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 4