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

• ChemBase编号: 433461
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1(c(nnc1)CC1CCN(Cc2nc[nH]c2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1cnnc1CC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H22N6/c1-2-4-17(5-3-1)24-14-21-22-18(24)10-15-6-8-23(9-7-15)12-16-11-19-13-20-16/h1-5,11,13-15H,6-10,12H2,(H,19,20)
• InChIKey: KRIDTXOROXLHOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69400626
• LogD (pH = 7.4): 0.8354959
• Log P: 1.2617257
• 摩尔折射率: 106.0099 cm^3
• 极化性: 36.556213 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: 1.22
• LOG S: -1.58
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5