1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 587474
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2CCN(Cc3cnccc3)CC2)c(ocn1)C(C)C
• Canonical SMILES: CC(c1ocnc1C(=O)N1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C17H22N4O2/c1-13(2)16-15(19-12-23-16)17(22)21-8-6-20(7-9-21)11-14-4-3-5-18-10-14/h3-5,10,12-13H,6-9,11H2,1-2H3
• InChIKey: LTZHMTTWXXEZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-(5-isopropyl-1,3-oxazole-4-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43518335
• LogD (pH = 7.4): 1.023716
• Log P: 1.0399568
• 摩尔折射率: 87.9183 cm^3
• 极化性: 33.307087 Å^3
• 极化表面积: 62.47 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: -0.36
• LOG S: -1.2
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4