1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 647274
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(ncnn1CC)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C18H26N4O/c1-3-22-18(19-14-20-22)12-21-10-4-5-16(11-21)13-23-17-8-6-15(2)7-9-17/h6-9,14,16H,3-5,10-13H2,1-2H3
• InChIKey: RKTFXQZCXHCJTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3897221
• LogD (pH = 7.4): 2.6463912
• Log P: 2.7537475
• 摩尔折射率: 104.4984 cm^3
• 极化性: 35.578953 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.18
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6