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

• ChemBase编号: 558828
• 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(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C25H32FN3O2/c1-31-24-11-5-2-7-20(24)12-13-25(30)29-14-6-8-21(19-29)27-15-17-28(18-16-27)23-10-4-3-9-22(23)26/h2-5,7,9-11,21H,6,8,12-19H2,1H3
• InChIKey: USSCHVMGIXHLTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(2-methoxyphenyl)propan-1-one
• 别名: 1-(2-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): 2.22397
• LogD (pH = 7.4): 3.6998842
• Log P: 3.903452
• 摩尔折射率: 122.0407 cm^3
• 极化性: 46.607555 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: -4.52
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5