4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 474887
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C19H25ClN4O2/c1-3-4-8-17-21-16(19(20)22-17)12-23-9-10-24(18(25)13-23)14-6-5-7-15(11-14)26-2/h5-7,11H,3-4,8-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: DFTNBTBKCXKDLR-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-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.317967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0990098
• LogD (pH = 7.4): 2.351642
• Log P: 2.3565927
• 摩尔折射率: 102.0808 cm^3
• 极化性: 39.656284 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.58
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7