3-{[1-(4-methylpentanoyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 636767
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CCC(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)8-9-19(25)23-12-10-16(11-13-23)14-18-21-22-20(26)24(18)17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H,22,26)
• InChIKey: BCKHPHMAGAARKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methylpentanoyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(4-methylpentanoyl)piperidin-4-yl]methyl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(4-methylpentanoyl)piperidin-4-yl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1005604
• LogD (pH = 7.4): 3.098287
• Log P: 3.10059
• 摩尔折射率: 100.79 cm^3
• 极化性: 38.918316 Å^3
• 极化表面积: 65.01 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: 2.19
• LOG S: -3.67
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 6