N-[(5-methylpyrazin-2-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 380345
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(NCc1ncc(nc1)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C18H22N4O/c1-13-9-21-17(11-20-13)12-22-18(23)15-6-4-14(5-7-15)16-3-2-8-19-10-16/h4-7,9,11,16,19H,2-3,8,10,12H2,1H3,(H,22,23)
• InChIKey: VYLQXWRORISKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.925905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4858346
• LogD (pH = 7.4): -1.7743026
• Log P: 0.73255116
• 摩尔折射率: 89.7452 cm^3
• 极化性: 34.490044 Å^3
• 极化表面积: 66.91 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.52
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4