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

• ChemBase编号: 581168
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2ncccc2F)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncccc1F)CN1CCOCC1
• InChI: InChI=1S/C18H25FN6O/c1-23-16(13-24-8-10-26-11-9-24)21-22-17(23)14-4-3-7-25(12-14)18-15(19)5-2-6-20-18/h2,5-6,14H,3-4,7-13H2,1H3
• InChIKey: SOQRXAAHSBXUOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.99877775
• LogD (pH = 7.4): 1.0890278
• Log P: 1.0902683
• 摩尔折射率: 99.9544 cm^3
• 极化性: 36.666225 Å^3
• 极化表面积: 59.31 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: 1.07
• LOG S: -1.73
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4