4-({1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)piperidine

• ChemBase编号: 590316
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(ncn1)CC1CCNCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncnc1CC1CCNCC1
• InChI: InChI=1S/C16H22N4O/c1-21-15-4-2-14(3-5-15)11-20-16(18-12-19-20)10-13-6-8-17-9-7-13/h2-5,12-13,17H,6-11H2,1H3
• InChIKey: WNRSUWNDCVGXBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5356191
• LogD (pH = 7.4): -1.0779372
• Log P: 1.6966321
• 摩尔折射率: 94.6587 cm^3
• 极化性: 31.890377 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.61
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5