2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}benzonitrile

• ChemBase编号: 394018
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1c(c2c(C#N)cccc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: N#Cc1ccccc1c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C18H20N4/c1-21-8-10-22(11-9-21)14-15-6-7-18(20-13-15)17-5-3-2-4-16(17)12-19/h2-7,13H,8-11,14H2,1H3
• InChIKey: LAWSOLUYHYZNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}benzonitrile
• IUPAC传统名: 2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}benzonitrile
• 别名: 2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22537123
• LogD (pH = 7.4): 1.5490915
• Log P: 2.4332616
• 摩尔折射率: 88.9797 cm^3
• 极化性: 35.667095 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.09
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3