4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 346337
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1c(C2CCN(Cc3ccc(C#N)cc3)CC2)ccnc1C
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C18H20N4/c1-14-20-9-6-18(21-14)17-7-10-22(11-8-17)13-16-4-2-15(12-19)3-5-16/h2-6,9,17H,7-8,10-11,13H2,1H3
• InChIKey: XQUQIZOQXYCBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzonitrile
• 别名: 4-{[4-(2-methylpyrimidin-4-yl)piperidin-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): -0.021022657
• LogD (pH = 7.4): 1.7701929
• Log P: 2.75909
• 摩尔折射率: 87.9987 cm^3
• 极化性: 33.50389 Å^3
• 极化表面积: 52.81 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: 1.01
• LOG S: -1.45
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3