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

• ChemBase编号: 523519
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1nc(cn1CC1CN(Cc2ncc[nH]2)CCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1nnn(c1)CC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H28N6/c1-2-6-16(7-3-1)17-13-24(22-21-17)12-15-5-4-10-23(11-15)14-18-19-8-9-20-18/h8-9,13,15-16H,1-7,10-12,14H2,(H,19,20)
• InChIKey: CELDYGKDIZDARN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83666855
• LogD (pH = 7.4): 2.2298164
• Log P: 2.4732356
• 摩尔折射率: 106.1768 cm^3
• 极化性: 36.51744 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.43
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5