2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 701876
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H25N5/c1-16-5-4-8-23-20(16)15-25-9-11-26(12-10-25)21-18(14-22)13-17-6-2-3-7-19(17)24-21/h4-5,8,13H,2-3,6-7,9-12,15H2,1H3
• InChIKey: RCZBNQAAOCDLKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6985228
• LogD (pH = 7.4): 3.5534284
• Log P: 3.5891547
• 摩尔折射率: 104.448 cm^3
• 极化性: 39.352547 Å^3
• 极化表面积: 56.05 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: 3.01
• LOG S: -2.26
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3