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

• ChemBase编号: 645678
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2ccc(c3c(C)cccc3)cc2)CC1
• Canonical SMILES: Cc1ccccc1c1ccc(cc1)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C23H28N4/c1-18-5-3-4-6-22(18)21-9-7-20(8-10-21)16-27-13-11-19(12-14-27)15-23-25-24-17-26(23)2/h3-10,17,19H,11-16H2,1-2H3
• InChIKey: YRTPSWCEZIXLCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-{[4-(2-methylphenyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-{[4-(2-methylphenyl)phenyl]methyl}piperidine
• 别名: 1-[(2'-methylbiphenyl-4-yl)methyl]-4-[(4-methyl-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): 0.5346109
• LogD (pH = 7.4): 2.05675
• Log P: 3.801412
• 摩尔折射率: 113.6578 cm^3
• 极化性: 44.020763 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: 3.59
• LOG S: -3.89
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5