3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 541281
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C22H36N4O3/c1-4-24-13-15-26(16-14-24)21(27)7-5-19-9-11-25(12-10-19)22(28)8-6-20-17(2)23-29-18(20)3/h19H,4-16H2,1-3H3
• InChIKey: RJGDWNSQJPINII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-piperidinyl}propanoyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8854842
• LogD (pH = 7.4): 0.6746113
• Log P: 0.942067
• 摩尔折射率: 114.7377 cm^3
• 极化性: 43.64485 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.98
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6