ethyl 2-[1-(5-methylpyrazine-2-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 539484
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)c2ncc(nc2)C)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C15H21N3O3/c1-3-21-14(19)8-12-6-4-5-7-18(12)15(20)13-10-16-11(2)9-17-13/h9-10,12H,3-8H2,1-2H3
• InChIKey: PXMBZZYMBDITSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(5-methylpyrazine-2-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(5-methylpyrazine-2-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(5-methyl-2-pyrazinyl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48094368
• LogD (pH = 7.4): 0.4809451
• Log P: 0.48094514
• 摩尔折射率: 76.9494 cm^3
• 极化性: 29.797796 Å^3
• 极化表面积: 72.39 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: 0.72
• LOG S: -1.94
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5