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

• ChemBase编号: 733612
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: c1(c(nc[nH]1)C)CN1CCN(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CN1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C12H21N5O/c1-10-11(15-9-14-10)7-16-3-5-17(6-4-16)8-12(18)13-2/h9H,3-8H2,1-2H3,(H,13,18)(H,14,15)
• InChIKey: JJFHSBQWCYXGPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3930678
• LogD (pH = 7.4): -1.5865378
• Log P: -1.4106199
• 摩尔折射率: 70.8781 cm^3
• 极化性: 27.177172 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.26
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4