1-{1-[(2,4-difluorophenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine

• ChemBase编号: 770322
• 分子式: C22H26F3N3
• 平均质量: 389.4571496
• 单一同位素质量: 389.20788251
• SMILES: N1(C2CN(Cc3c(cc(cc3)F)F)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H26F3N3/c23-18-5-7-20(8-6-18)27-10-12-28(13-11-27)21-2-1-9-26(16-21)15-17-3-4-19(24)14-22(17)25/h3-8,14,21H,1-2,9-13,15-16H2
• InChIKey: IRBNGWSEMHTCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4-difluorophenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-{1-[(2,4-difluorophenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• 别名: 1-[1-(2,4-difluorobenzyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7806256
• LogD (pH = 7.4): 3.5747313
• Log P: 4.5651975
• 摩尔折射率: 107.0288 cm^3
• 极化性: 40.056114 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: 4.37
• LOG S: -3.85
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4