2-[5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)furan-2-yl]benzonitrile

• ChemBase编号: 384266
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(oc(cc1)CN1CCN(Cc2ncccc2C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H24N4O/c1-18-5-4-10-25-22(18)17-27-13-11-26(12-14-27)16-20-8-9-23(28-20)21-7-3-2-6-19(21)15-24/h2-10H,11-14,16-17H2,1H3
• InChIKey: FQGDYZVGWKLMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)furan-2-yl]benzonitrile
• 别名: 2-[5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-2-furyl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1904918
• LogD (pH = 7.4): 2.9094646
• Log P: 3.3470254
• 摩尔折射率: 110.7517 cm^3
• 极化性: 43.857773 Å^3
• 极化表面积: 56.3 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.37
• 极化表面积: 56.3 Å^2
• 可自由旋转的化学键: 5