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

• ChemBase编号: 382709
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)CCCc1ccccc1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCCc1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H28N6/c1-25-20(16-27-15-11-22-17-27)23-24-21(25)19-9-13-26(14-10-19)12-5-8-18-6-3-2-4-7-18/h2-4,6-7,11,15,17,19H,5,8-10,12-14,16H2,1H3
• InChIKey: LTJSFJXYCBOCPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7719411
• LogD (pH = 7.4): 0.10199993
• Log P: 2.0882394
• 摩尔折射率: 110.0524 cm^3
• 极化性: 41.165474 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 2.46
• LOG S: -2.95
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7