5-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 751360
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C13H15N3O3/c14-5-11-2-1-9(6-15-11)13(19)16-4-3-10(8-17)12(18)7-16/h1-2,6,10,12,17-18H,3-4,7-8H2/t10-,12-/m1/s1
• InChIKey: IUANCLTYFZVKFU-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9591747
• LogD (pH = 7.4): -0.9591743
• Log P: -0.9591742
• 摩尔折射率: 67.9275 cm^3
• 极化性: 25.73007 Å^3
• 极化表面积: 97.45 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: 2
• Log P: -2.11
• LOG S: -0.88
• 极化表面积: 97.45 Å^2
• 可自由旋转的化学键: 2