2-{4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 586667
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H20N4O2S/c20-13-14-3-1-7-21-18(14)22-8-10-23(11-9-22)19(24)17-6-5-16(26-17)15-4-2-12-25-15/h1,3,5-7,15H,2,4,8-12H2
• InChIKey: HISKMPUTOBCXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-(4-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-1-piperazinyl)nicotinonitrile

理论计算性质

JChem

• LogD (pH = 7.4): 2.6290104
• Log P: 2.6290214
• 摩尔折射率: 100.8089 cm^3
• 极化性: 37.504536 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6281435

Provided by Chembridge

• Log P: 0.98
• LOG S: -2.99
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0