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

• ChemBase编号: 426479
• 分子式: C18H26FN7
• 平均质量: 359.4443432
• 单一同位素质量: 359.22337209
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2ncc(cn2)F)CCC1)C
• Canonical SMILES: Fc1cnc(nc1)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H26FN7/c1-24-16(13-25-7-3-2-4-8-25)22-23-17(24)14-6-5-9-26(12-14)18-20-10-15(19)11-21-18/h10-11,14H,2-9,12-13H2,1H3
• InChIKey: XSVGJXYQTACTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-fluoro-2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 5-fluoro-2-{3-[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): 0.07461062
• LogD (pH = 7.4): 1.405341
• Log P: 1.5376253
• 摩尔折射率: 101.4756 cm^3
• 极化性: 36.915977 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: 2.76
• LOG S: -3.17
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4