1-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine

• ChemBase编号: 505612
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: c1(CN2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F)OC
• InChI: InChI=1S/C24H32FN3O2/c1-29-23-6-3-7-24(30-2)22(23)18-26-12-4-5-21(17-26)28-15-13-27(14-16-28)20-10-8-19(25)9-11-20/h3,6-11,21H,4-5,12-18H2,1-2H3
• InChIKey: XNUVMTDXBRPTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• 别名: 1-[1-(2,6-dimethoxybenzyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0142187
• LogD (pH = 7.4): 2.8258846
• Log P: 3.9644508
• 摩尔折射率: 119.5224 cm^3
• 极化性: 45.755367 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.12
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4