1-(3-methylpyridin-2-yl)-4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazine

• ChemBase编号: 341811
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(cc(o1)CN1CCN(c2ncccc2C)CC1)C(C)C
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C17H24N4O/c1-13(2)16-11-15(22-19-16)12-20-7-9-21(10-8-20)17-14(3)5-4-6-18-17/h4-6,11,13H,7-10,12H2,1-3H3
• InChIKey: UHFQZICBZPPVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(3-isopropylisoxazol-5-yl)methyl]-4-(3-methylpyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3729076
• LogD (pH = 7.4): 3.100652
• Log P: 3.2025278
• 摩尔折射率: 89.4595 cm^3
• 极化性: 33.35604 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.12
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4