1-[1-(4-fluorobenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 540802
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: N1(C(=O)c2ccc(cc2)F)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H28FN3O/c1-18-5-2-3-7-22(18)26-15-13-25(14-16-26)21-6-4-12-27(17-21)23(28)19-8-10-20(24)11-9-19/h2-3,5,7-11,21H,4,6,12-17H2,1H3
• InChIKey: QMFDBQZCTCERHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorobenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(4-fluorobenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(4-fluorobenzoyl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0983255
• LogD (pH = 7.4): 3.7596958
• Log P: 4.1498103
• 摩尔折射率: 111.9663 cm^3
• 极化性: 41.950466 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.82
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3