2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carbonitrile

• ChemBase编号: 661810
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(C#N)cccn1)Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: N#Cc1cccnc1Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C18H20N4O/c1-21-9-11-22(12-10-21)14-16-5-2-3-7-17(16)23-18-15(13-19)6-4-8-20-18/h2-8H,9-12,14H2,1H3
• InChIKey: VCEVLQCHCRWADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carbonitrile
• IUPAC传统名: 2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carbonitrile
• 别名: 2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.022925626
• LogD (pH = 7.4): 1.746382
• Log P: 2.4949307
• 摩尔折射率: 90.7698 cm^3
• 极化性: 34.971966 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: 1.17
• LOG S: -1.71
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4