1-[(3-fluorophenyl)methyl]-4-{[4-(pyridin-3-yl)phenyl]methyl}piperazine

• ChemBase编号: 787157
• 分子式: C23H24FN3
• 平均质量: 361.4551632
• 单一同位素质量: 361.195426
• SMILES: N1(Cc2cc(F)ccc2)CCN(Cc2ccc(c3cnccc3)cc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C23H24FN3/c24-23-5-1-3-20(15-23)18-27-13-11-26(12-14-27)17-19-6-8-21(9-7-19)22-4-2-10-25-16-22/h1-10,15-16H,11-14,17-18H2
• InChIKey: MCIDZDSTAGUCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[4-(pyridin-3-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[4-(pyridin-3-yl)phenyl]methyl}piperazine
• 别名: 1-(3-fluorobenzyl)-4-[4-(3-pyridinyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3710686
• LogD (pH = 7.4): 3.2001815
• Log P: 4.0584903
• 摩尔折射率: 108.4591 cm^3
• 极化性: 43.05251 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.36
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5