3-({1-[2-(oxan-4-yl)acetyl]piperidin-4-yl}methyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 614425
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CC2CCOCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C21H28N4O3/c26-20(15-17-8-12-28-13-9-17)24-10-6-16(7-11-24)14-19-22-23-21(27)25(19)18-4-2-1-3-5-18/h1-5,16-17H,6-15H2,(H,23,27)
• InChIKey: SCQXMCHKMGAABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(oxan-4-yl)acetyl]piperidin-4-yl}methyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({1-[2-(oxan-4-yl)acetyl]piperidin-4-yl}methyl)-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-{[1-(tetrahydro-2H-pyran-4-ylacetyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8334752
• LogD (pH = 7.4): 1.831202
• Log P: 1.833505
• 摩尔折射率: 105.7383 cm^3
• 极化性: 40.74027 Å^3
• 极化表面积: 74.24 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: 1.32
• LOG S: -3.13
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5