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

• ChemBase编号: 855806
• 分子式: C19H28FN7
• 平均质量: 373.4709232
• 单一同位素质量: 373.23902215
• SMILES: n1(c(nnc1C1CCN(c2ncccc2F)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1ncccc1F
• InChI: InChI=1S/C19H28FN7/c1-24-10-12-26(13-11-24)14-17-22-23-18(25(17)2)15-5-8-27(9-6-15)19-16(20)4-3-7-21-19/h3-4,7,15H,5-6,8-14H2,1-2H3
• InChIKey: PUDBGADEYKKJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(3-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-(3-fluoropyridin-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[1-(3-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): -1.3305614
• LogD (pH = 7.4): 0.4254776
• Log P: 0.9999808
• 摩尔折射率: 107.084 cm^3
• 极化性: 39.308804 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: 0.76
• LOG S: -1.56
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4