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

• ChemBase编号: 448185
• 分子式: C19H28FN7
• 平均质量: 373.4709232
• 单一同位素质量: 373.23902215
• SMILES: n1(c(nnc1C1CCN(c2ncc(cc2)F)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1ccc(cn1)F
• InChI: InChI=1S/C19H28FN7/c1-24-9-11-26(12-10-24)14-18-22-23-19(25(18)2)15-5-7-27(8-6-15)17-4-3-16(20)13-21-17/h3-4,13,15H,5-12,14H2,1-2H3
• InChIKey: HYKBIYXSEZGDCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3190556
• LogD (pH = 7.4): 0.42562652
• Log P: 0.9999808
• 摩尔折射率: 107.084 cm^3
• 极化性: 39.308052 Å^3
• 极化表面积: 53.32 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: 0.49
• LOG S: -1.33
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4