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

• ChemBase编号: 469914
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(=O)CCO)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: OCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c19-15-3-5-16(6-4-15)20-9-11-21(12-10-20)17-2-1-8-22(14-17)18(24)7-13-23/h3-6,17,23H,1-2,7-14H2
• InChIKey: KQFWMAIVQSCZHQ-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-hydroxypropan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• 别名: 3-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 15.771117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89388674
• LogD (pH = 7.4): 0.7837328
• Log P: 1.2019793
• 摩尔折射率: 92.6562 cm^3
• 极化性: 35.14189 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 1.14
• LOG S: -2.62
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4