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

• ChemBase编号: 506208
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)CO)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H24FN3O2/c18-15-5-1-2-6-16(15)20-10-8-19(9-11-20)14-4-3-7-21(12-14)17(23)13-22/h1-2,5-6,14,22H,3-4,7-13H2
• InChIKey: SHCCTVZOVPWVIC-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-hydroxyethan-1-one
• IUPAC传统名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-hydroxyethanone
• 别名: 2-{3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61584055
• LogD (pH = 7.4): 0.79694456
• Log P: 0.96496654
• 摩尔折射率: 87.9568 cm^3
• 极化性: 33.30862 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.61
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3