2-[(4-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 621839
• 分子式: C21H28N8
• 平均质量: 392.50062
• 单一同位素质量: 392.24369294
• SMILES: c1(c2n(C3CCN(CC3)Cc3ncccc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H28N8/c1-2-8-23-17(3-1)15-27-12-6-18(7-13-27)28-14-11-24-21(28)20-16-29(26-25-20)19-4-9-22-10-5-19/h1-3,8,11,14,16,18-19,22H,4-7,9-10,12-13,15H2
• InChIKey: YIJGMDYOQQRZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 2-[(4-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}piperidin-1-yl)methyl]pyridine
• 别名: 2-({4-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6625185
• LogD (pH = 7.4): -2.3009007
• Log P: 0.79489356
• 摩尔折射率: 133.4405 cm^3
• 极化性: 43.742485 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -0.75
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5