2-({1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 557733
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C18H18N6O2/c25-17(15-5-2-1-4-14(15)16-21-12-22-23-16)24-10-6-13(7-11-24)26-18-19-8-3-9-20-18/h1-5,8-9,12-13H,6-7,10-11H2,(H,21,22,23)
• InChIKey: ZAPMSGXTCTYUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-({1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• Acid pKa: 8.823846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4970114
• LogD (pH = 7.4): 1.4814998
• Log P: 1.4972625
• 摩尔折射率: 107.7969 cm^3
• 极化性: 36.352177 Å^3
• 极化表面积: 96.89 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: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.95
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 4