2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}benzonitrile

• ChemBase编号: 825606
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: N1C(CC(N(Cc2c(C#N)cccc2)C)CC1(C)C)(C)C
• Canonical SMILES: N#Cc1ccccc1CN(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C18H27N3/c1-17(2)10-16(11-18(3,4)20-17)21(5)13-15-9-7-6-8-14(15)12-19/h6-9,16,20H,10-11,13H2,1-5H3
• InChIKey: VQMCSACYBWWOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}benzonitrile
• IUPAC传统名: 2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}benzonitrile
• 别名: 2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}benzonitrile

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7332407
• LogD (pH = 7.4): -0.20245993
• Log P: 2.8088005
• 摩尔折射率: 88.5927 cm^3
• 极化性: 34.78332 Å^3
• 极化表面积: 39.06 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.3
• 极化表面积: 39.06 Å^2