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

• ChemBase编号: 646810
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c1(oc(cc1)CN1CCN(C2CCSCC2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H25N3OS/c22-15-17-3-1-2-4-20(17)21-6-5-19(25-21)16-23-9-11-24(12-10-23)18-7-13-26-14-8-18/h1-6,18H,7-14,16H2
• InChIKey: MNDAFVOYDZHROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(thian-4-yl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[4-(thian-4-yl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.115466215
• LogD (pH = 7.4): 1.838282
• Log P: 3.0979917
• 摩尔折射率: 108.2301 cm^3
• 极化性: 43.08738 Å^3
• 极化表面积: 43.41 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.13
• 极化表面积: 43.41 Å^2
• 可自由旋转的化学键: 4