N-[(5-methylpyrazin-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 847397
• 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(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1ncc(nc1)C
• InChI: InChI=1S/C19H24N4O/c1-15-11-21-18(12-20-15)13-22-19(24)17-7-5-16(6-8-17)14-23-9-3-2-4-10-23/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H,22,24)
• InChIKey: SFIIGWRIDZUAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.725164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.832604
• LogD (pH = 7.4): -0.21562435
• Log P: 1.3412954
• 摩尔折射率: 95.0859 cm^3
• 极化性: 36.40803 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.45
• LOG S: -2.8
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5