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

• ChemBase编号: 688127
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nc(on1)C)Cc1ccccc1
• Canonical SMILES: Cc1onc(n1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C18H22N6O2/c1-13-20-16(22-26-13)12-24-18(25)23(11-14-5-3-2-4-6-14)17(21-24)15-7-9-19-10-8-15/h2-6,15,19H,7-12H2,1H3
• InChIKey: SLVPOTCWRRFFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(4-piperidinyl)-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): -0.7678436
• LogD (pH = 7.4): -0.017904209
• Log P: 2.5748165
• 摩尔折射率: 97.1833 cm^3
• 极化性: 36.538246 Å^3
• 极化表面积: 86.86 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: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.8
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5