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

• ChemBase编号: 766973
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1(c(nnc1C1CCN(c2nccs2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nccs1)CN1CCOCC1
• InChI: InChI=1S/C16H24N6OS/c1-20-14(12-21-7-9-23-10-8-21)18-19-15(20)13-2-5-22(6-3-13)16-17-4-11-24-16/h4,11,13H,2-3,5-10,12H2,1H3
• InChIKey: FRXRTBKKMWQLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-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): 0.6804596
• LogD (pH = 7.4): 0.75685465
• Log P: 0.7579165
• 摩尔折射率: 96.4171 cm^3
• 极化性: 35.67057 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: 0.15
• LOG S: -2.17
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4