1-[(3-phenyloxolan-3-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 392601
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N2CCN(CC3(c4ccccc4)COCC3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C18H23N5O2/c24-17(16-19-14-20-21-16)23-9-7-22(8-10-23)12-18(6-11-25-13-18)15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,19,20,21)
• InChIKey: HYIZYTYDLTUZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyloxolan-3-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(3-phenyloxolan-3-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(3-phenyltetrahydrofuran-3-yl)methyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.264403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6096274
• LogD (pH = 7.4): 0.7885946
• Log P: 0.785358
• 摩尔折射率: 96.5339 cm^3
• 极化性: 35.967907 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.1
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4