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

• ChemBase编号: 766716
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1nc(cn1CC1CN(Cc2nc(c[nH]2)C)CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)CC1CCCN(C1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C20H26N6/c1-15-5-7-18(8-6-15)19-13-26(24-23-19)12-17-4-3-9-25(11-17)14-20-21-10-16(2)22-20/h5-8,10,13,17H,3-4,9,11-12,14H2,1-2H3,(H,21,22)
• InChIKey: YQFSJYWTOBETSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91824293
• LogD (pH = 7.4): 2.5348823
• Log P: 2.9062304
• 摩尔折射率: 114.78 cm^3
• 极化性: 40.778038 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: 2.63
• LOG S: -2.99
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5