4-{5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1-methylpiperazin-2-one

• ChemBase编号: 774282
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C15H22N4O4/c1-17-6-7-19(10-14(17)21)15(22)13-8-12(23-16-13)9-18-4-2-11(20)3-5-18/h8,11,20H,2-7,9-10H2,1H3
• InChIKey: AXLOZIUWMUTONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1-methylpiperazin-2-one
• 别名: 4-({5-[(4-hydroxypiperidin-1-yl)methyl]isoxazol-3-yl}carbonyl)-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.179035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2354252
• LogD (pH = 7.4): -1.9639378
• Log P: -1.8520406
• 摩尔折射率: 83.8755 cm^3
• 极化性: 31.429468 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -4.08
• LOG S: 0.49
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3