N-(4-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 817602
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C(CN(CC1)Cc1ccc(NC(=O)C)cc1)C)C(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C17H27N3O/c1-13(2)20-10-9-19(11-14(20)3)12-16-5-7-17(8-6-16)18-15(4)21/h5-8,13-14H,9-12H2,1-4H3,(H,18,21)
• InChIKey: BBWGUIMMFKDRME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-{4-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]phenyl}acetamide
• 别名: N-{4-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0389034
• LogD (pH = 7.4): 0.5309588
• Log P: 2.1894305
• 摩尔折射率: 89.1 cm^3
• 极化性: 34.116634 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.72
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4