1-(2-methoxyacetyl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 462868
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(=O)COC)CCC(C(=O)NCc2ncc(nc2)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C15H22N4O3/c1-11-7-17-13(8-16-11)9-18-15(21)12-3-5-19(6-4-12)14(20)10-22-2/h7-8,12H,3-6,9-10H2,1-2H3,(H,18,21)
• InChIKey: CBQUFNHIDCSBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-[(5-methyl-2-pyrazinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.844389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7652586
• LogD (pH = 7.4): -1.7652436
• Log P: -1.7652433
• 摩尔折射率: 80.1816 cm^3
• 极化性: 31.15025 Å^3
• 极化表面积: 84.42 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: 1
• Log P: -1.45
• LOG S: -1.51
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5