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

• ChemBase编号: 674798
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(Oc2c(CN3CCN(CC3)C)cccc2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(ccnc1OC)Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C19H22N4O2/c1-22-9-11-23(12-10-22)14-15-5-3-4-6-17(15)25-18-7-8-21-19(24-2)16(18)13-20/h3-8H,9-12,14H2,1-2H3
• InChIKey: XVXFUKSQWLMPLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1959123
• LogD (pH = 7.4): 1.5746033
• Log P: 2.3372593
• 摩尔折射率: 97.233 cm^3
• 极化性: 37.48333 Å^3
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.67
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 5