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

• ChemBase编号: 495239
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: C(=O)(C1N(C)CCCC1)NCc1ncc(nc1)C
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C13H20N4O/c1-10-7-15-11(8-14-10)9-16-13(18)12-5-3-4-6-17(12)2/h7-8,12H,3-6,9H2,1-2H3,(H,16,18)
• InChIKey: RGHDACGZVVRZNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.385117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.309503
• LogD (pH = 7.4): -0.68621737
• Log P: -0.35082102
• 摩尔折射率: 69.047 cm^3
• 极化性: 27.038567 Å^3
• 极化表面积: 58.12 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: 1
• Log P: -0.57
• LOG S: -1.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3