N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 365625
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(C1C(=O)NCCN1C)C(=O)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N(Cc1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C19H25N5O2/c1-22-10-8-21-19(26)16(22)12-18(25)23(2)14-17-20-9-11-24(17)13-15-6-4-3-5-7-15/h3-7,9,11,16H,8,10,12-14H2,1-2H3,(H,21,26)
• InChIKey: HKOSSJNMDMGPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.973898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4884913
• LogD (pH = 7.4): 0.035591844
• Log P: 0.10804186
• 摩尔折射率: 99.3712 cm^3
• 极化性: 38.289555 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.77
• LOG S: -2.44
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6