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

• ChemBase编号: 847961
• 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)COCCC)CC1)Cc1ccccc1
• Canonical SMILES: CCCOCC(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-2-12-26-14-17(24)22-10-8-16(9-11-22)18-20-21-19(25)23(18)13-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,21,25)
• InChIKey: WBXHRBWPACSJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8070157
• LogD (pH = 7.4): 1.8067002
• Log P: 1.8070197
• 摩尔折射率: 98.3984 cm^3
• 极化性: 37.802555 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.58
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7