2-[3-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]-1-methylpiperidine

• ChemBase编号: 736223
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(nc(n1)CCOC)Cc1ccc(cc1)C)C1N(C)CCCC1
• Canonical SMILES: COCCc1nn(c(n1)C1CCCCN1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H28N4O/c1-15-7-9-16(10-8-15)14-23-19(17-6-4-5-12-22(17)2)20-18(21-23)11-13-24-3/h7-10,17H,4-6,11-14H2,1-3H3
• InChIKey: ISPNCUGRUNJKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]-1-methylpiperidine
• IUPAC传统名: 2-[5-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine
• 别名: 2-[3-(2-methoxyethyl)-1-(4-methylbenzyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.62
• LOG S: -2.83
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.055257
• LogD (pH = 7.4): 3.3282857
• Log P: 3.4404056
• 摩尔折射率: 109.3235 cm^3
• 极化性: 37.354435 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
• 质子受体: 4
• 质子供体: 0