N-[(5-methylpyrazin-2-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 485535
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(CC(C(=O)NCc2ncc(nc2)C)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H26N4O2/c1-13-9-19-15(10-18-13)11-20-17(22)14-3-2-6-21(12-14)16-4-7-23-8-5-16/h9-10,14,16H,2-8,11-12H2,1H3,(H,20,22)
• InChIKey: CLIYYBGQSMVWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.992632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.152566
• LogD (pH = 7.4): -3.1764038
• Log P: -0.70092255
• 摩尔折射率: 87.7785 cm^3
• 极化性: 34.374977 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.55
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4