4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(oxolan-3-ylmethyl)piperidine

• ChemBase编号: 509383
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(n(cnn1)C)C1CCN(CC2COCC2)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C13H22N4O/c1-16-10-14-15-13(16)12-2-5-17(6-3-12)8-11-4-7-18-9-11/h10-12H,2-9H2,1H3
• InChIKey: ZACORYPHHCQSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(oxolan-3-ylmethyl)piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-(oxolan-3-ylmethyl)piperidine
• 别名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(tetrahydrofuran-3-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.608718
• LogD (pH = 7.4): -2.2419822
• Log P: -0.25353435
• 摩尔折射率: 72.8864 cm^3
• 极化性: 27.129347 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -0.001
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3