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

• ChemBase编号: 580497
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cc(Oc3ncccn3)ccc2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C20H24N6O/c1-25-15-23-24-19(25)13-16-6-10-26(11-7-16)14-17-4-2-5-18(12-17)27-20-21-8-3-9-22-20/h2-5,8-9,12,15-16H,6-7,10-11,13-14H2,1H3
• InChIKey: UVMJTKWFLRGNCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9043879
• LogD (pH = 7.4): 0.86024237
• Log P: 1.8963282
• 摩尔折射率: 106.3315 cm^3
• 极化性: 39.77059 Å^3
• 极化表面积: 68.96 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: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.83
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6