4-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]benzamide

• ChemBase编号: 361921
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(c2nccnc2)CCC(NC(=O)c2ccc(cc2)CCC(O)(C)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C21H28N4O2/c1-21(2,27)10-7-16-3-5-17(6-4-16)20(26)24-18-8-13-25(14-9-18)19-15-22-11-12-23-19/h3-6,11-12,15,18,27H,7-10,13-14H2,1-2H3,(H,24,26)
• InChIKey: NTJNEFGXAAHGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-pyrazinyl)-4-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.032962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7875195
• LogD (pH = 7.4): 1.7876315
• Log P: 1.787633
• 摩尔折射率: 107.2113 cm^3
• 极化性: 40.330486 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.39
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6