2,3,5,6-tetramethyl-N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}benzamide

• ChemBase编号: 401722
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)CCNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C21H33N3O2/c1-14(2)23-9-11-24(12-10-23)19(25)7-8-22-21(26)20-17(5)15(3)13-16(4)18(20)6/h13-14H,7-12H2,1-6H3,(H,22,26)
• InChIKey: NEKLEOUVQZVVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}benzamide
• IUPAC传统名: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzamide
• 别名: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.768695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97930104
• LogD (pH = 7.4): 2.6576195
• Log P: 3.0771558
• 摩尔折射率: 107.815 cm^3
• 极化性: 40.639244 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.75
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5