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

• ChemBase编号: 392640
• 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(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O2/c18-14-3-5-15(6-4-14)19-8-10-20(11-9-19)16-2-1-7-21(12-16)17(23)13-22/h3-6,16,22H,1-2,7-13H2
• InChIKey: JOWPIOIMQHDWHW-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-hydroxyethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-hydroxyethanone
• 别名: 2-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0219744
• LogD (pH = 7.4): 0.6134963
• Log P: 0.96496654
• 摩尔折射率: 87.9568 cm^3
• 极化性: 33.307354 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: 0.97
• LOG S: -2.37
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3