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

• ChemBase编号: 414332
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C25H32FN3O2/c1-31-24-7-3-2-5-20(24)8-13-25(30)29-14-4-6-23(19-29)28-17-15-27(16-18-28)22-11-9-21(26)10-12-22/h2-3,5,7,9-12,23H,4,6,8,13-19H2,1H3
• InChIKey: WCRFVOFSIDYQGH-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}-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(2-methoxyphenyl)propan-1-one
• 别名: 1-(4-fluorophenyl)-4-{1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8075854
• LogD (pH = 7.4): 3.485205
• Log P: 3.903452
• 摩尔折射率: 122.0407 cm^3
• 极化性: 46.606255 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.33
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5