2-[4-benzyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 478764
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC(=O)N(C)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)16(24)13-23-18(25)22(12-14-6-4-3-5-7-14)17(20-23)15-8-10-19-11-9-15/h3-7,15,19H,8-13H2,1-2H3
• InChIKey: LBSVAOFCDKDJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-benzyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-benzyl-5-oxo-3-(piperidin-4-yl)-1,2,4-triazol-1-yl]-N,N-dimethylacetamide
• 别名: 2-[4-benzyl-5-oxo-3-(4-piperidinyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 15.641702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3882039
• LogD (pH = 7.4): -1.7348052
• Log P: 0.8339375
• 摩尔折射率: 95.7034 cm^3
• 极化性: 36.78312 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.28
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5