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

• ChemBase编号: 791086
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(NCc1ncc(nc1)C)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C19H24N4O/c1-14-11-22-18(12-21-14)13-23-19(24)17-4-2-3-16(10-17)9-15-5-7-20-8-6-15/h2-4,10-12,15,20H,5-9,13H2,1H3,(H,23,24)
• InChIKey: KXPDVVCGUVCJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.1324155
• LogD (pH = 7.4): -1.6754898
• Log P: 1.099166
• 摩尔折射率: 94.4232 cm^3
• 极化性: 36.334087 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.842784
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.61
• LOG S: -2.94
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4