3-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine-2-carbonitrile

• ChemBase编号: 818451
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: N1(C(c2ccc(c3c(C#N)nccn3)cc2)C)CCCCC1
• Canonical SMILES: CC(c1ccc(cc1)c1nccnc1C#N)N1CCCCC1
• InChI: InChI=1S/C18H20N4/c1-14(22-11-3-2-4-12-22)15-5-7-16(8-6-15)18-17(13-19)20-9-10-21-18/h5-10,14H,2-4,11-12H2,1H3
• InChIKey: KZSJLNPBWQEHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine-2-carbonitrile
• 别名: 3-[4-(1-piperidin-1-ylethyl)phenyl]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38381517
• LogD (pH = 7.4): 0.833785
• Log P: 3.021261
• 摩尔折射率: 86.9615 cm^3
• 极化性: 35.071552 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: 2.84
• LOG S: -3.02
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3