3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 575895
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(CC3)C)CCC2)noc(c1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C18H28N4O3/c1-14-12-16(19-25-14)18(24)22-7-3-4-15(13-22)5-6-17(23)21-10-8-20(2)9-11-21/h12,15H,3-11,13H2,1-2H3
• InChIKey: KSEZVZQEMXJVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-methyl-4-(3-{1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0720466
• LogD (pH = 7.4): 0.3301385
• Log P: 0.4929589
• 摩尔折射率: 96.2962 cm^3
• 极化性: 36.181423 Å^3
• 极化表面积: 69.89 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: 0.14
• LOG S: -1.35
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4