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

• ChemBase编号: 532063
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(oc(cc1)CN1C[C@@H]([C@@](CC1)(O)C)CC)c1c(C#N)cccc1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C20H24N2O2/c1-3-16-13-22(11-10-20(16,2)23)14-17-8-9-19(24-17)18-7-5-4-6-15(18)12-21/h4-9,16,23H,3,10-11,13-14H2,1-2H3/t16-,20+/m0/s1
• InChIKey: MZROBQBTYYAXSL-OXJNMPFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.709766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29459947
• LogD (pH = 7.4): 1.2849195
• Log P: 2.9207404
• 摩尔折射率: 95.1068 cm^3
• 极化性: 37.993374 Å^3
• 极化表面积: 60.4 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.21
• 极化表面积: 60.4 Å^2
• 可自由旋转的化学键: 4