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

• ChemBase编号: 525215
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1nc(cn1CC1CN(c2ncccn2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nnn(c1)CC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H22N6O/c1-26-17-7-5-16(6-8-17)18-14-25(23-22-18)13-15-4-2-11-24(12-15)19-20-9-3-10-21-19/h3,5-10,14-15H,2,4,11-13H2,1H3
• InChIKey: LYQUVEMGATZKIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0687575
• LogD (pH = 7.4): 3.0709658
• Log P: 3.070994
• 摩尔折射率: 111.8249 cm^3
• 极化性: 38.912407 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.01
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5