3-methyl-1-[1-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase编号: 511929
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C23H32N6O3/c1-17(2)13-20(30)18-5-3-8-29(14-18)22(31)19-16-32-21(26-19)15-27-9-11-28(12-10-27)23-24-6-4-7-25-23/h4,6-7,16-18H,3,5,8-15H2,1-2H3
• InChIKey: IKJDMJCHEAJOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[1-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperidin-3-yl]butan-1-one
• 别名: 3-methyl-1-{1-[(2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-3-piperidinyl}-1-butanone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0577695
• LogD (pH = 7.4): 2.0972981
• Log P: 2.0978258
• 摩尔折射率: 121.8513 cm^3
• 极化性: 45.898605 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.73
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 6