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

• ChemBase编号: 398449
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c2n(Cc3cc(c(cc3)C)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1ccc(cc1C)Cn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C19H24N6/c1-14-3-4-16(11-15(14)2)12-24-10-9-21-19(24)18-13-25(23-22-18)17-5-7-20-8-6-17/h3-4,9-11,13,17,20H,5-8,12H2,1-2H3
• InChIKey: RDUOQTNYILAEBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3535402
• LogD (pH = 7.4): 0.32189777
• Log P: 2.9311306
• 摩尔折射率: 120.7509 cm^3
• 极化性: 38.170593 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.17
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4