1-(1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)-2-methylpropan-1-ol

• ChemBase编号: 434165
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N1CCC(C(C(C)C)O)CC1
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1CCC(CC1)C(C(C)C)O
• InChI: InChI=1S/C20H34N4O3/c1-4-22-9-11-23(12-10-22)14-17-13-18(21-27-17)20(26)24-7-5-16(6-8-24)19(25)15(2)3/h13,15-16,19,25H,4-12,14H2,1-3H3
• InChIKey: MPSURBNQTNHYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)-2-methylpropan-1-ol
• IUPAC传统名: 1-(1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)-2-methylpropan-1-ol
• 别名: 1-[1-({5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl}carbonyl)piperidin-4-yl]-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.708941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1081917
• LogD (pH = 7.4): 0.62283605
• Log P: 1.16969
• 摩尔折射率: 107.1754 cm^3
• 极化性: 40.847122 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.41
• LOG S: -2.06
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6