4-{[5-(2-methoxy-5-methylphenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 760304
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(n(c(nn1)COc1c(ccc(c1)C)OC)c1ccccc1)CC1CCNCC1
• Canonical SMILES: COc1ccc(cc1OCc1nnc(n1c1ccccc1)CC1CCNCC1)C
• InChI: InChI=1S/C23H28N4O2/c1-17-8-9-20(28-2)21(14-17)29-16-23-26-25-22(15-18-10-12-24-13-11-18)27(23)19-6-4-3-5-7-19/h3-9,14,18,24H,10-13,15-16H2,1-2H3
• InChIKey: WSPHBNJOGQDAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-methoxy-5-methylphenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 4-{[5-(2-methoxy-5-methylphenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 4-({5-[(2-methoxy-5-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.044785265
• LogD (pH = 7.4): 0.41235876
• Log P: 3.1869211
• 摩尔折射率: 125.5772 cm^3
• 极化性: 44.703594 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.68
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 7