4-benzyl-3-butyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 708555
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CC(CCC1)C)Cc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1Cc1ccccc1)CC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-4-12-19-22-25(16-20(26)23-13-8-9-17(2)14-23)21(27)24(19)15-18-10-6-5-7-11-18/h5-7,10-11,17H,3-4,8-9,12-16H2,1-2H3
• InChIKey: GXWHPNNPNKRYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-butyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-butyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-butyl-2-[2-(3-methyl-1-piperidinyl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.574041
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5353718
• LogD (pH = 7.4): 3.5353718
• Log P: 3.5353718
• 摩尔折射率: 105.7143 cm^3
• 极化性: 40.77264 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.04
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 7