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

• ChemBase编号: 540166
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: N1(C(=O)Cc2cnccc2)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C22H27FN4O/c23-20-7-1-2-8-21(20)26-13-11-25(12-14-26)19-6-4-10-27(17-19)22(28)15-18-5-3-9-24-16-18/h1-3,5,7-9,16,19H,4,6,10-15,17H2
• InChIKey: ZTUBWVPSACWMSM-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}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 1-(2-fluorophenyl)-4-[1-(3-pyridinylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6592932
• LogD (pH = 7.4): 2.1991286
• Log P: 2.398882
• 摩尔折射率: 108.8196 cm^3
• 极化性: 41.35043 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.29
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4