3-({4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 505329
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: c1(nc(no1)CN1CCC(CCC(=O)N2CCN(CC2)CC)CC1)C(=O)N
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C18H30N6O3/c1-2-22-9-11-24(12-10-22)16(25)4-3-14-5-7-23(8-6-14)13-15-20-18(17(19)26)27-21-15/h14H,2-13H2,1H3,(H2,19,26)
• InChIKey: ILBWBQZOHKXPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.143242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4880393
• LogD (pH = 7.4): -0.38715252
• Log P: -0.10580314
• 摩尔折射率: 103.2554 cm^3
• 极化性: 38.77936 Å^3
• 极化表面积: 108.8 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: 1
• Log P: 0.01
• LOG S: -3.28
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 7