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

• ChemBase编号: 449759
• 分子式: C24H30FN3O2
• 平均质量: 411.5123032
• 单一同位素质量: 411.23220544
• SMILES: N1(C(=O)COc2ccc(cc2)C)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H30FN3O2/c1-19-4-10-23(11-5-19)30-18-24(29)28-12-2-3-22(17-28)27-15-13-26(14-16-27)21-8-6-20(25)7-9-21/h4-11,22H,2-3,12-18H2,1H3
• InChIKey: JQZALQNCELMQPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.572258
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8255987
• LogD (pH = 7.4): 3.4610696
• Log P: 3.8125396
• 摩尔折射率: 117.2579 cm^3
• 极化性: 44.69071 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: 3.96
• LOG S: -3.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5