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

• ChemBase编号: 538054
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(OC)cccc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C20H27N7O/c1-3-27-19(13-26-15-21-14-22-26)23-24-20(27)16-8-10-25(11-9-16)12-17-6-4-5-7-18(17)28-2/h4-7,14-16H,3,8-13H2,1-2H3
• InChIKey: HKFGYGDOBCLBHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5298889
• LogD (pH = 7.4): 0.24232118
• Log P: 1.1902806
• 摩尔折射率: 122.1342 cm^3
• 极化性: 41.03096 Å^3
• 极化表面积: 73.89 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: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.98
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 7