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

• ChemBase编号: 488753
• 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)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C19H24N4O/c1-14-10-22-18(12-21-14)13-23-19(24)17-6-4-15(5-7-17)9-16-3-2-8-20-11-16/h4-7,10,12,16,20H,2-3,8-9,11,13H2,1H3,(H,23,24)
• InChIKey: XDGGFTMACQJASH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.984778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0498252
• LogD (pH = 7.4): -1.484619
• Log P: 1.1771199
• 摩尔折射率: 94.3462 cm^3
• 极化性: 36.333984 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.93
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5