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

• ChemBase编号: 758816
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(c(nn(c1=O)Cc1nc(on1)COC)C1CCNCC1)c1ccccc1
• Canonical SMILES: COCc1onc(n1)Cn1nc(n(c1=O)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C18H22N6O3/c1-26-12-16-20-15(22-27-16)11-23-18(25)24(14-5-3-2-4-6-14)17(21-23)13-7-9-19-10-8-13/h2-6,13,19H,7-12H2,1H3
• InChIKey: WWPNXUWLDBGEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0716774
• LogD (pH = 7.4): -0.32172522
• Log P: 2.2709816
• 摩尔折射率: 98.8017 cm^3
• 极化性: 37.321728 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.76
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 6