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

• ChemBase编号: 734905
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc(F)ccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H30FN3O/c1-28-23-10-3-2-9-22(23)27-14-12-26(13-15-27)21-8-5-11-25(18-21)17-19-6-4-7-20(24)16-19/h2-4,6-7,9-10,16,21H,5,8,11-15,17-18H2,1H3
• InChIKey: WJSUFDDYUIGIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• 别名: 1-[1-(3-fluorobenzyl)-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): 1.052979
• LogD (pH = 7.4): 2.8428392
• Log P: 4.1221223
• 摩尔折射率: 113.0592 cm^3
• 极化性: 43.241043 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: 3.93
• LOG S: -3.12
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4