2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 672648
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(N2C[C@@H]([C@](CC2)(O)C)O)nc(ccc1C#N)C(C)C
• Canonical SMILES: N#Cc1ccc(nc1N1CC[C@]([C@H](C1)O)(C)O)C(C)C
• InChI: InChI=1S/C15H21N3O2/c1-10(2)12-5-4-11(8-16)14(17-12)18-7-6-15(3,20)13(19)9-18/h4-5,10,13,19-20H,6-7,9H2,1-3H3/t13-,15-/m0/s1
• InChIKey: IXGGZFRVRPWLKJ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-6-isopropylpyridine-3-carbonitrile
• 别名: 2-[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-6-isopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.468147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5953233
• LogD (pH = 7.4): 1.5973783
• Log P: 1.5974048
• 摩尔折射率: 77.6173 cm^3
• 极化性: 29.418325 Å^3
• 极化表面积: 80.38 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.75
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 2