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

• ChemBase编号: 525110
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C20H26N6/c1-16-21-10-12-26(16)15-19-22-23-20(24(19)2)18-9-6-11-25(14-18)13-17-7-4-3-5-8-17/h3-5,7-8,10,12,18H,6,9,11,13-15H2,1-2H3
• InChIKey: OVMICNSOGJBBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-benzyl-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-benzyl-3-{4-methyl-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): -2.603264
• LogD (pH = 7.4): -0.26013136
• Log P: 1.6339817
• 摩尔折射率: 104.9831 cm^3
• 极化性: 39.318245 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 1.56
• LOG S: -2.08
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5