6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-2-carbonitrile

• ChemBase编号: 352998
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(Oc2c(CN3CCN(CC3)C)cccc2)cccc1C#N
• Canonical SMILES: N#Cc1cccc(n1)Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C18H20N4O/c1-21-9-11-22(12-10-21)14-15-5-2-3-7-17(15)23-18-8-4-6-16(13-19)20-18/h2-8H,9-12,14H2,1H3
• InChIKey: GJMOBNXRSIYNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-2-carbonitrile
• IUPAC传统名: 6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-2-carbonitrile
• 别名: 6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35028452
• LogD (pH = 7.4): 2.1206045
• Log P: 2.880781
• 摩尔折射率: 90.3978 cm^3
• 极化性: 34.975243 Å^3
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.76
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4