1-(4-methylpentyl)-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 680665
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(nn(c1=O)CCCC(C)C)C1CCNCC1)c1ccccc1
• Canonical SMILES: CC(CCCn1nc(n(c1=O)c1ccccc1)C1CCNCC1)C
• InChI: InChI=1S/C19H28N4O/c1-15(2)7-6-14-22-19(24)23(17-8-4-3-5-9-17)18(21-22)16-10-12-20-13-11-16/h3-5,8-9,15-16,20H,6-7,10-14H2,1-2H3
• InChIKey: NQHQGVZBTUQFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpentyl)-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(4-methylpentyl)-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-(4-methylpentyl)-4-phenyl-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48237628
• LogD (pH = 7.4): 1.1357871
• Log P: 3.704517
• 摩尔折射率: 96.1914 cm^3
• 极化性: 37.39342 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.65
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6