1-[(2S)-2,3-dihydroxypropyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 588444
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)C[C@H](O)CO)c1ccccc1
• Canonical SMILES: OC[C@H](Cn1nc(n(c1=O)c1ccccc1)CC1CCNCC1)O
• InChI: InChI=1S/C17H24N4O3/c22-12-15(23)11-20-17(24)21(14-4-2-1-3-5-14)16(19-20)10-13-6-8-18-9-7-13/h1-5,13,15,18,22-23H,6-12H2/t15-/m0/s1
• InChIKey: HWJICVGBIOAUDA-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925368
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7143686
• LogD (pH = 7.4): -2.2573755
• Log P: 0.51719457
• 摩尔折射率: 89.9981 cm^3
• 极化性: 34.970005 Å^3
• 极化表面积: 88.4 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: 5
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.47
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 6