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

• ChemBase编号: 719251
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(Cc2nc(c[nH]2)C)CC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C17H26N6/c1-13-10-18-17(19-13)12-22-8-6-15(7-9-22)23-11-16(20-21-23)14-4-2-3-5-14/h10-11,14-15H,2-9,12H2,1H3,(H,18,19)
• InChIKey: BMESUPQDUBUYHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19102658
• LogD (pH = 7.4): 1.5149997
• Log P: 1.6578796
• 摩尔折射率: 101.4481 cm^3
• 极化性: 34.600925 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.55
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4