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

• ChemBase编号: 402829
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(Oc2ccccc2)CC)CC1)CC
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC)Oc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-3-16(26-15-8-6-5-7-9-15)18(24)22-12-10-14(11-13-22)17-20-21-19(25)23(17)4-2/h5-9,14,16H,3-4,10-13H2,1-2H3,(H,21,25)
• InChIKey: XAGGGYSSVLLGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(2-phenoxybutanoyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(2-phenoxybutanoyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(2-phenoxybutanoyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3423321
• LogD (pH = 7.4): 2.342024
• Log P: 2.342336
• 摩尔折射率: 97.7884 cm^3
• 极化性: 37.79009 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.65
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6