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

• ChemBase编号: 696721
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3c(cc(cc3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C24H32FN3O2/c1-29-21-10-9-19(22(25)16-21)17-26-11-5-6-20(18-26)27-12-14-28(15-13-27)23-7-3-4-8-24(23)30-2/h3-4,7-10,16,20H,5-6,11-15,17-18H2,1-2H3
• InChIKey: XYSGTLPXNKOAIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1699361
• LogD (pH = 7.4): 2.9771483
• Log P: 3.9644508
• 摩尔折射率: 119.5224 cm^3
• 极化性: 45.75564 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: 4.13
• LOG S: -2.75
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4