1-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-4-phenylpiperazine

• ChemBase编号: 583850
• 分子式: C22H28FN3
• 平均质量: 353.4762232
• 单一同位素质量: 353.22672613
• SMILES: N1(C2CN(Cc3cc(F)ccc3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H28FN3/c23-20-7-4-6-19(16-20)17-24-11-5-10-22(18-24)26-14-12-25(13-15-26)21-8-2-1-3-9-21/h1-4,6-9,16,22H,5,10-15,17-18H2
• InChIKey: AMRIRKXCTVNVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-4-phenylpiperazine
• IUPAC传统名: 1-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-4-phenylpiperazine
• 别名: 1-[1-(3-fluorobenzyl)-3-piperidinyl]-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0950693
• LogD (pH = 7.4): 2.867126
• Log P: 4.2797933
• 摩尔折射率: 106.596 cm^3
• 极化性: 40.733517 Å^3
• 极化表面积: 9.72 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: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.27
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4