6-{4-hydroxy-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1-carbonyl}piperazin-2-one

• ChemBase编号: 591656
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C1(C(=O)N2CCC(Cc3cc(no3)c3ccccc3)(CC2)O)NC(=O)CNC1
• Canonical SMILES: O=C(C1CNCC(=O)N1)N1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O4/c25-18-13-21-12-17(22-18)19(26)24-8-6-20(27,7-9-24)11-15-10-16(23-28-15)14-4-2-1-3-5-14/h1-5,10,17,21,27H,6-9,11-13H2,(H,22,25)
• InChIKey: PFEJUNBRPOMPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-hydroxy-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1-carbonyl}piperazin-2-one
• IUPAC传统名: 6-{4-hydroxy-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1-carbonyl}piperazin-2-one
• 别名: 6-({4-hydroxy-4-[(3-phenylisoxazol-5-yl)methyl]piperidin-1-yl}carbonyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.665941
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6926414
• LogD (pH = 7.4): -0.832033
• Log P: -0.79545414
• 摩尔折射率: 102.149 cm^3
• 极化性: 40.55965 Å^3
• 极化表面积: 107.7 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: 6
• 质子供体: 3
• Log P: -1.33
• LOG S: -2.18
• 极化表面积: 107.7 Å^2
• 可自由旋转的化学键: 4