4-{1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}-1,2-dimethylpiperazine

• ChemBase编号: 789925
• 分子式: C23H30FN3
• 平均质量: 367.5028032
• 单一同位素质量: 367.2423762
• SMILES: N1(CC(N(CC1)C)C)C1CCN(c2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: CN1CCN(CC1C)C1CCN(CC1)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H30FN3/c1-18-17-27(14-13-25(18)2)22-9-11-26(12-10-22)23-8-4-6-20(16-23)19-5-3-7-21(24)15-19/h3-8,15-16,18,22H,9-14,17H2,1-2H3
• InChIKey: OHIQIOQWPFLBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}-1,2-dimethylpiperazine
• IUPAC传统名: 4-{1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}-1,2-dimethylpiperazine
• 别名: 4-[1-(3'-fluorobiphenyl-3-yl)piperidin-4-yl]-1,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.838796
• LogD (pH = 7.4): 2.3420403
• Log P: 4.161718
• 摩尔折射率: 111.7592 cm^3
• 极化性: 43.96589 Å^3
• 极化表面积: 9.72 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: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.07
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3