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

• ChemBase编号: 695500
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n1(c(nnc1)CC1CCN(Cc2c(cc(cc2)C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C23H28N4/c1-18-8-9-21(19(2)14-18)16-26-12-10-20(11-13-26)15-23-25-24-17-27(23)22-6-4-3-5-7-22/h3-9,14,17,20H,10-13,15-16H2,1-2H3
• InChIKey: GJJBQMXFJOPDIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0164423
• LogD (pH = 7.4): 2.474757
• Log P: 4.325567
• 摩尔折射率: 123.6597 cm^3
• 极化性: 43.326008 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.52
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5