1-ethyl-4-{1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl}piperazine

• ChemBase编号: 385446
• 分子式: C23H30FN3
• 平均质量: 367.5028032
• 单一同位素质量: 367.2423762
• SMILES: N1(c2cc(c3ccc(cc3)F)ccc2)CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3/c1-2-25-14-16-27(17-15-25)22-10-12-26(13-11-22)23-5-3-4-20(18-23)19-6-8-21(24)9-7-19/h3-9,18,22H,2,10-17H2,1H3
• InChIKey: ZJDWLKZOKHBRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl}piperazine
• IUPAC传统名: 1-ethyl-4-{1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl}piperazine
• 别名: 1-ethyl-4-[1-(4'-fluoro-3-biphenylyl)-4-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88462925
• LogD (pH = 7.4): 2.5371115
• Log P: 4.1019506
• 摩尔折射率: 112.089 cm^3
• 极化性: 43.963352 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: 3.92
• LOG S: -4.22
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4