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

• ChemBase编号: 444224
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H21N5O2/c25-18(23-9-2-1-3-10-23)16-17(22-8-7-21-16)19(26)24-12-15(13-24)14-5-4-6-20-11-14/h4-8,11,15H,1-3,9-10,12-13H2
• InChIKey: HNYFFRWWJGRTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidine-1-carbonyl)-3-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrazine
• IUPAC传统名: 2-(piperidine-1-carbonyl)-3-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrazine
• 别名: 2-(1-piperidinylcarbonyl)-3-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04477974
• LogD (pH = 7.4): 0.038638413
• Log P: 0.039842498
• 摩尔折射率: 96.1367 cm^3
• 极化性: 36.219322 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -1.49
• LOG S: -0.5
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3