1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 853879
• 分子式: C17H27ClN4O
• 平均质量: 338.87548
• 单一同位素质量: 338.18733918
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C17H27ClN4O/c1-2-3-5-15-19-14(17(18)20-15)12-21-10-7-13(8-11-21)22-9-4-6-16(22)23/h13H,2-12H2,1H3,(H,19,20)
• InChIKey: LQKWSBTXLSUWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.318202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40939438
• LogD (pH = 7.4): 1.3443904
• Log P: 1.3901411
• 摩尔折射率: 92.7264 cm^3
• 极化性: 36.035404 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6