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

• ChemBase编号: 631246
• 分子式: C23H28F3N3O
• 平均质量: 419.4831296
• 单一同位素质量: 419.21844719
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C23H28F3N3O/c1-30-19-6-4-17(5-7-19)28-11-13-29(14-12-28)18-3-2-10-27(15-18)16-20-21(24)8-9-22(25)23(20)26/h4-9,18H,2-3,10-16H2,1H3
• InChIKey: FXRTXSDYSHZCAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.806268
• LogD (pH = 7.4): 3.585719
• Log P: 4.407526
• 摩尔折射率: 113.492 cm^3
• 极化性: 42.59242 Å^3
• 极化表面积: 18.95 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: 4.15
• LOG S: -3.5
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4