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

• ChemBase编号: 580369
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C1CCOCC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c24-19-21-20-18(23(19)14-15-4-2-1-3-5-15)16-6-10-22(11-7-16)17-8-12-25-13-9-17/h1-5,16-17H,6-14H2,(H,21,24)
• InChIKey: RHPIQJUIUQPWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(oxan-4-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(oxan-4-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.611529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5671345
• LogD (pH = 7.4): -0.3434095
• Log P: 1.5466552
• 摩尔折射率: 96.8767 cm^3
• 极化性: 37.37207 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.78
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4