3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]benzonitrile

• ChemBase编号: 350849
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H16N2O3/c1-14(19)5-6-16(9-12(14)17)13(18)11-4-2-3-10(7-11)8-15/h2-4,7,12,17,19H,5-6,9H2,1H3/t12-,14+/m0/s1
• InChIKey: QYUKSEWQIVGWTK-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]benzonitrile
• 别名: 3-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0356759
• LogD (pH = 7.4): 0.035675637
• Log P: 0.03567601
• 摩尔折射率: 70.111 cm^3
• 极化性: 26.58099 Å^3
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.2
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 1