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

• ChemBase编号: 368761
• 分子式: C18H26FN7
• 平均质量: 359.4443432
• 单一同位素质量: 359.22337209
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)F)CC1)CN1CCCCC1)C
• Canonical SMILES: Fc1cnc(nc1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H26FN7/c1-24-16(13-25-7-3-2-4-8-25)22-23-17(24)14-5-9-26(10-6-14)18-20-11-15(19)12-21-18/h11-12,14H,2-10,13H2,1H3
• InChIKey: KXUNVQOQZMIZER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-fluoro-2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 5-fluoro-2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]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): -0.0874563
• LogD (pH = 7.4): 1.2477376
• Log P: 1.3817179
• 摩尔折射率: 101.6296 cm^3
• 极化性: 36.916294 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.13
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4