1-[(3-fluorophenyl)methyl]-4-{[4-(pyridin-2-yl)phenyl]methyl}piperazine

• ChemBase编号: 639331
• 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(c3ncccc3)cc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C23H24FN3/c24-22-5-3-4-20(16-22)18-27-14-12-26(13-15-27)17-19-7-9-21(10-8-19)23-6-1-2-11-25-23/h1-11,16H,12-15,17-18H2
• InChIKey: JVRHFKBHNJGRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[4-(pyridin-2-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[4-(pyridin-2-yl)phenyl]methyl}piperazine
• 别名: 1-(3-fluorobenzyl)-4-[4-(2-pyridinyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8354093
• LogD (pH = 7.4): 3.6348643
• Log P: 4.4443407
• 摩尔折射率: 108.0871 cm^3
• 极化性: 43.05433 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: 2.92
• LOG S: -3.32
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5