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

• ChemBase编号: 609933
• 分子式: C17H27ClN6
• 平均质量: 350.88948
• 单一同位素质量: 350.19857257
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C17H27ClN6/c1-3-4-5-15-20-14(17(18)21-15)11-24-8-6-13(7-9-24)10-16-22-19-12-23(16)2/h12-13H,3-11H2,1-2H3,(H,20,21)
• InChIKey: AHECCZCKYGTDDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30508584
• LogD (pH = 7.4): 1.5339289
• Log P: 1.6355605
• 摩尔折射率: 98.9885 cm^3
• 极化性: 37.243553 Å^3
• 极化表面积: 62.63 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: 2.0
• LOG S: -2.46
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7