2-methoxy-4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 341603
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c(N2CCN(c3ncccc3C)CC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H19N5O/c1-13-4-3-6-19-16(13)22-10-8-21(9-11-22)15-5-7-20-17(23-2)14(15)12-18/h3-7H,8-11H2,1-2H3
• InChIKey: MGYANASHHAFFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6238124
• LogD (pH = 7.4): 2.669846
• Log P: 2.784946
• 摩尔折射率: 90.5744 cm^3
• 极化性: 33.163006 Å^3
• 极化表面积: 65.28 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: 2.75
• LOG S: -4.07
• 极化表面积: 65.28 Å^2
• 可自由旋转的化学键: 3