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

• ChemBase编号: 758789
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(nc(nn1CCc1ccccc1)Cn1ncnc1)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)c1nc(nn1CCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C19H25N7/c1-24-10-5-8-17(12-24)19-22-18(13-25-15-20-14-21-25)23-26(19)11-9-16-6-3-2-4-7-16/h2-4,6-7,14-15,17H,5,8-13H2,1H3
• InChIKey: ROUJPQYAAYETCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46886227
• LogD (pH = 7.4): 1.3230443
• Log P: 2.2344913
• 摩尔折射率: 125.7169 cm^3
• 极化性: 38.42099 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.07
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6