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

• ChemBase编号: 554354
• 分子式: C23H30FN3
• 平均质量: 367.5028032
• 单一同位素质量: 367.2423762
• SMILES: N1(C2CN(Cc3ccc(cc3)C)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3/c1-19-4-6-20(7-5-19)17-25-12-2-3-23(18-25)27-15-13-26(14-16-27)22-10-8-21(24)9-11-22/h4-11,23H,2-3,12-18H2,1H3
• InChIKey: DONPFNDGBQYRBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.33386
• LogD (pH = 7.4): 2.9276245
• Log P: 4.793215
• 摩尔折射率: 111.6372 cm^3
• 极化性: 42.49942 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: 4.72
• LOG S: -3.87
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4