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

• ChemBase编号: 513187
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC(=O)N1CCCCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H29N5O2/c27-19(24-13-5-2-6-14-24)16-26-21(28)25(15-17-7-3-1-4-8-17)20(23-26)18-9-11-22-12-10-18/h1,3-4,7-8,18,22H,2,5-6,9-16H2
• InChIKey: NWXBTUGPYXGXGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.576609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5378376
• LogD (pH = 7.4): -0.8844391
• Log P: 1.6843036
• 摩尔折射率: 107.8454 cm^3
• 极化性: 41.5751 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: 0.62
• LOG S: -2.52
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5