1-methyl-4-[1-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]piperazine

• ChemBase编号: 331278
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12c(N3CCC(C(N4CCN(CC4)C)C)CC3)ncnc1onc2C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C18H28N6O/c1-13-16-17(19-12-20-18(16)25-21-13)24-6-4-15(5-7-24)14(2)23-10-8-22(3)9-11-23/h12,14-15H,4-11H2,1-3H3
• InChIKey: YDWXVUXXXOAARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]piperazine
• IUPAC传统名: 1-methyl-4-[1-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]piperazine
• 别名: 3-methyl-4-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9915808
• LogD (pH = 7.4): -0.66730493
• Log P: 1.3855938
• 摩尔折射率: 100.5162 cm^3
• 极化性: 37.982662 Å^3
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -0.92
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 3