2-(piperidine-1-carbonyl)-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyrazine

• ChemBase编号: 321271
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C18H20N4O2S/c23-17(21-9-2-1-3-10-21)15-16(20-8-7-19-15)18(24)22-11-6-13(22)14-5-4-12-25-14/h4-5,7-8,12-13H,1-3,6,9-11H2
• InChIKey: XNOWDJWKBMPXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidine-1-carbonyl)-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyrazine
• IUPAC传统名: 2-(piperidine-1-carbonyl)-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyrazine
• 别名: 2-(piperidin-1-ylcarbonyl)-3-{[2-(2-thienyl)azetidin-1-yl]carbonyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.341509
• LogD (pH = 7.4): 1.341509
• Log P: 1.341509
• 摩尔折射率: 94.9549 cm^3
• 极化性: 35.798023 Å^3
• 极化表面积: 66.4 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: -0.31
• LOG S: -2.84
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3