1-benzyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 645705
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2ccccc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C21H28N6/c1-3-27-20(16-26-14-11-22-17(26)2)23-24-21(27)19-9-12-25(13-10-19)15-18-7-5-4-6-8-18/h4-8,11,14,19H,3,9-10,12-13,15-16H2,1-2H3
• InChIKey: VZRVVCDRHWNEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-benzyl-4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-benzyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2694998
• LogD (pH = 7.4): 0.18103844
• Log P: 1.8348821
• 摩尔折射率: 109.8857 cm^3
• 极化性: 41.16127 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.55
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6