4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-phenylpiperazin-2-one

• ChemBase编号: 432188
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C18H23ClN4O/c1-2-3-9-16-20-15(18(19)21-16)12-22-10-11-23(17(24)13-22)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,20,21)
• InChIKey: USAYRXXMYBJXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-phenyl-2-piperazinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.3
• 极化表面积: 52.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.317967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2549636
• LogD (pH = 7.4): 2.5092773
• Log P: 2.514264
• 摩尔折射率: 95.6176 cm^3
• 极化性: 37.126846 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6