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

• ChemBase编号: 854391
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(ncnn1CC)CN1CCC(COc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)Cc1ncnn1CC
• InChI: InChI=1S/C18H26N4O2/c1-3-22-18(19-14-20-22)12-21-10-8-15(9-11-21)13-24-17-6-4-16(23-2)5-7-17/h4-7,14-15H,3,8-13H2,1-2H3
• InChIKey: IZXLNSPXGNCOCY-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]-4-(4-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-methoxyphenoxymethyl)piperidine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[(4-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58708173
• LogD (pH = 7.4): 1.9112474
• Log P: 2.041098
• 摩尔折射率: 106.0192 cm^3
• 极化性: 36.331703 Å^3
• 极化表面积: 52.41 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: 0
• Log P: 2.69
• LOG S: -2.9
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7