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

• ChemBase编号: 502278
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1CCC(CC1)C)Cc1ccccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H24N4O2/c1-14-8-10-20(11-9-14)17(23)13-22-18(24)21(15(2)19-22)12-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3
• InChIKey: MWYQBFLNICGYJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.576431
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8677449
• LogD (pH = 7.4): 1.8677449
• Log P: 1.8677449
• 摩尔折射率: 91.9624 cm^3
• 极化性: 35.254433 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.37
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4