2-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 759517
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H22N4/c1-15-11-19(12-16(2)21-15)23-9-7-22(8-10-23)14-18-6-4-3-5-17(18)13-20/h3-6,11-12H,7-10,14H2,1-2H3
• InChIKey: OIDZRHQMHKQACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}benzonitrile
• 别名: 2-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5044955
• LogD (pH = 7.4): 0.8755789
• Log P: 2.5540464
• 摩尔折射率: 93.897 cm^3
• 极化性: 35.540054 Å^3
• 极化表面积: 43.16 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.97
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3