2-(2-chlorophenoxy)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 454454
• 分子式: C23H27ClFN3O2
• 平均质量: 431.9307832
• 单一同位素质量: 431.17758302
• SMILES: N1(C(=O)COc2c(Cl)cccc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C23H27ClFN3O2/c24-21-5-1-2-6-22(21)30-17-23(29)28-11-3-4-20(16-28)27-14-12-26(13-15-27)19-9-7-18(25)8-10-19/h1-2,5-10,20H,3-4,11-17H2
• InChIKey: GUPPQHOZYUNTRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(2-chlorophenoxy)acetyl]-3-piperidinyl}-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.569815
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.916222
• LogD (pH = 7.4): 3.551693
• Log P: 3.9031627
• 摩尔折射率: 117.0215 cm^3
• 极化性: 44.834454 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5