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

• ChemBase编号: 713166
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)C1CCN(CC1)Cc1cnc(nc1)C
• InChI: InChI=1S/C19H21FN6/c1-14-21-10-15(11-22-14)12-25-8-6-18(7-9-25)26-13-19(23-24-26)16-2-4-17(20)5-3-16/h2-5,10-11,13,18H,6-9,12H2,1H3
• InChIKey: LFLOPMUAFFPIJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.034421314
• LogD (pH = 7.4): 1.7786698
• Log P: 2.3451328
• 摩尔折射率: 109.6514 cm^3
• 极化性: 38.193054 Å^3

Provided by Chembridge

• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.16