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

• ChemBase编号: 742947
• 分子式: C17H24FN7O
• 平均质量: 361.4171632
• 单一同位素质量: 361.20263664
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)F)CC1)CN1CCOCC1)C
• Canonical SMILES: Fc1cnc(nc1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H24FN7O/c1-23-15(12-24-6-8-26-9-7-24)21-22-16(23)13-2-4-25(5-3-13)17-19-10-14(18)11-20-17/h10-11,13H,2-9,12H2,1H3
• InChIKey: BBCNNLDTDWNGSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.23717298
• LogD (pH = 7.4): 0.3118119
• Log P: 0.31285134
• 摩尔折射率: 98.5621 cm^3
• 极化性: 35.816116 Å^3
• 极化表面积: 72.2 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.02
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4