1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 350818
• 分子式: C17H26ClN5
• 平均质量: 335.87484
• 单一同位素质量: 335.18767354
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C17H26ClN5/c1-2-3-6-16-20-15(17(18)21-16)12-22-8-4-5-14(10-22)11-23-9-7-19-13-23/h7,9,13-14H,2-6,8,10-12H2,1H3,(H,20,21)
• InChIKey: CGAZKTDIQFCGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.318569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45616248
• LogD (pH = 7.4): 2.0793786
• Log P: 2.3266838
• 摩尔折射率: 94.2005 cm^3
• 极化性: 36.34715 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.72
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7