2-(3-{[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidine

• ChemBase编号: 684359
• 分子式: C18H18F2N6
• 平均质量: 356.3725264
• 单一同位素质量: 356.15610105
• SMILES: n1nc(cn1CC1CN(c2ncccn2)CCC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnn(c1)CC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H18F2N6/c19-15-7-14(8-16(20)9-15)17-12-26(24-23-17)11-13-3-1-6-25(10-13)18-21-4-2-5-22-18/h2,4-5,7-9,12-13H,1,3,6,10-11H2
• InChIKey: JGVQPWNOLMNKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 2-(3-{[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidine
• 别名: 2-(3-{[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5118327
• LogD (pH = 7.4): 3.514041
• Log P: 3.514069
• 摩尔折射率: 105.7945 cm^3
• 极化性: 35.746605 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.34
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4