4,6-dimethyl-2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carbonitrile

• ChemBase编号: 545517
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(c(cc(n1)C)C)C#N)Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: N#Cc1c(C)cc(nc1Oc1ccccc1CN1CCN(CC1)C)C
• InChI: InChI=1S/C20H24N4O/c1-15-12-16(2)22-20(18(15)13-21)25-19-7-5-4-6-17(19)14-24-10-8-23(3)9-11-24/h4-7,12H,8-11,14H2,1-3H3
• InChIKey: CHFHNORPQPJIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-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): 0.61774373
• LogD (pH = 7.4): 2.3873951
• Log P: 3.139722
• 摩尔折射率: 100.4025 cm^3
• 极化性: 38.503944 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: 2.09
• LOG S: -2.69
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4