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

• ChemBase编号: 443240
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2cc(ccc2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C21H28N6/c1-16-5-4-6-18(13-16)14-26-10-7-19(8-11-26)21-24-23-20(25(21)3)15-27-12-9-22-17(27)2/h4-6,9,12-13,19H,7-8,10-11,14-15H2,1-3H3
• InChIKey: BGCONSRDQJAWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(3-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-[(3-methylphenyl)methyl]piperidine
• 别名: 1-(3-methylbenzyl)-4-{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): -2.1622696
• LogD (pH = 7.4): 0.25618497
• Log P: 1.9914956
• 摩尔折射率: 110.1783 cm^3
• 极化性: 41.083473 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: 1.92
• LOG S: -2.49
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5