2-(5-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 712390
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(oc(cc1)CN1C[C@@H]([C@](CC1)(O)C)O)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C18H20N2O3/c1-18(22)8-9-20(12-17(18)21)11-14-6-7-16(23-14)15-5-3-2-4-13(15)10-19/h2-7,17,21-22H,8-9,11-12H2,1H3/t17-,18-/m0/s1
• InChIKey: NZFDXTQCRLDJSB-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 13.479676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2573736
• LogD (pH = 7.4): 0.5148413
• Log P: 1.3065535
• 摩尔折射率: 87.1865 cm^3
• 极化性: 34.904335 Å^3
• 极化表面积: 80.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.79
• 极化表面积: 80.63 Å^2
• 可自由旋转的化学键: 3