1-(1,4-dioxan-2-ylmethyl)-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 395791
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(nn(c1=O)CC1OCCOC1)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=c1n(CC2COCCO2)nc(n1c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C18H24N4O3/c23-18-21(12-16-13-24-10-11-25-16)20-17(14-6-8-19-9-7-14)22(18)15-4-2-1-3-5-15/h1-5,14,16,19H,6-13H2
• InChIKey: KXJSNVKRQRIWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(1,4-dioxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-(1,4-dioxan-2-ylmethyl)-4-phenyl-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7788194
• LogD (pH = 7.4): -1.1254085
• Log P: 1.4433211
• 摩尔折射率: 92.9564 cm^3
• 极化性: 36.227295 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.71
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4