1-[(2-fluorophenyl)methyl]-4-[3-(piperidin-3-yl)benzoyl]piperazine

• ChemBase编号: 718815
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CC1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H28FN3O/c24-22-9-2-1-5-21(22)17-26-11-13-27(14-12-26)23(28)19-7-3-6-18(15-19)20-8-4-10-25-16-20/h1-3,5-7,9,15,20,25H,4,8,10-14,16-17H2
• InChIKey: UQGUGASORMEPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-[3-(piperidin-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-[3-(piperidin-3-yl)benzoyl]piperazine
• 别名: 1-(2-fluorobenzyl)-4-(3-piperidin-3-ylbenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7019495
• LogD (pH = 7.4): 0.677085
• Log P: 3.1685514
• 摩尔折射率: 111.1529 cm^3
• 极化性: 42.331284 Å^3
• 极化表面积: 35.58 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: 2.27
• LOG S: -3.92
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4