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

• ChemBase编号: 338939
• 分子式: C23H29F2N3O
• 平均质量: 401.4926664
• 单一同位素质量: 401.227869
• SMILES: c1(CN2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)c(F)cccc1F
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1c(F)cccc1F
• InChI: InChI=1S/C23H29F2N3O/c1-29-23-10-3-2-9-22(23)28-14-12-27(13-15-28)18-6-5-11-26(16-18)17-19-20(24)7-4-8-21(19)25/h2-4,7-10,18H,5-6,11-17H2,1H3
• InChIKey: RJPMDQVKKRSVAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7197156
• LogD (pH = 7.4): 3.5067847
• Log P: 4.264824
• 摩尔折射率: 113.2756 cm^3
• 极化性: 42.897007 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: 4.07
• LOG S: -3.23
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4