1-[(3-fluorophenyl)methyl]-5-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 447362
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3ccc(cc3)O)CC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H26FN3O3/c24-19-3-1-2-17(14-19)15-27-16-18(4-9-22(27)29)23(30)26-12-10-25(11-13-26)20-5-7-21(28)8-6-20/h1-3,5-8,14,18,28H,4,9-13,15-16H2
• InChIKey: RGFQDHRGQGMRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-5-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-5-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(3-fluorobenzyl)-5-{[4-(4-hydroxyphenyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 10.298346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3798165
• LogD (pH = 7.4): 2.4085872
• Log P: 2.4095464
• 摩尔折射率: 112.8156 cm^3
• 极化性: 42.563606 Å^3
• 极化表面积: 64.09 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.85
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4