N-methyl-2-(4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 512944
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(n(cnc1)C(C)C)CN1CCN(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CN1CCN(CC1)Cc1cncn1C(C)C
• InChI: InChI=1S/C14H25N5O/c1-12(2)19-11-16-8-13(19)9-17-4-6-18(7-5-17)10-14(20)15-3/h8,11-12H,4-7,9-10H2,1-3H3,(H,15,20)
• InChIKey: JOTGSMLMOILSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: 2-{4-[(3-isopropylimidazol-4-yl)methyl]piperazin-1-yl}-N-methylacetamide
• 别名: 2-{4-[(1-isopropyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.404884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2028778
• LogD (pH = 7.4): -0.6962908
• Log P: -0.54493093
• 摩尔折射率: 80.3507 cm^3
• 极化性: 30.84974 Å^3
• 极化表面积: 53.4 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: -0.9
• LOG S: -1.78
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5