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

• ChemBase编号: 572901
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3cc(c(cc3)OC)OC)CCC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C24H32FN3O2/c1-29-23-10-9-19(16-24(23)30-2)17-26-11-5-6-20(18-26)27-12-14-28(15-13-27)22-8-4-3-7-21(22)25/h3-4,7-10,16,20H,5-6,11-15,17-18H2,1-2H3
• InChIKey: BVCODQJLYMAJBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9580733
• LogD (pH = 7.4): 2.743713
• Log P: 3.9644508
• 摩尔折射率: 119.5224 cm^3
• 极化性: 45.75773 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: 3.88
• LOG S: -2.8
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4