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

• ChemBase编号: 378416
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(CCC(C(=O)NCc2ncc(nc2)C)CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCc1ncc(nc1)C
• InChI: InChI=1S/C17H26N4O2/c1-13-10-19-15(11-18-13)12-20-17(22)14-2-6-21(7-3-14)16-4-8-23-9-5-16/h10-11,14,16H,2-9,12H2,1H3,(H,20,22)
• InChIKey: SKQMVIQAJPOCEA-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-4-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -4.280655
• LogD (pH = 7.4): -3.141746
• Log P: -0.85683
• 摩尔折射率: 87.9325 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
• Acid pKa: 14.048396
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.15
• LOG S: -2.5
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1