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

• ChemBase编号: 535360
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: N1(C2CN(Cc3ccc(F)cc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3O/c1-28-23-10-8-21(9-11-23)26-13-15-27(16-14-26)22-3-2-12-25(18-22)17-19-4-6-20(24)7-5-19/h4-11,22H,2-3,12-18H2,1H3
• InChIKey: NWAQAOGVPPUOER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94165313
• LogD (pH = 7.4): 2.7174883
• Log P: 4.1221223
• 摩尔折射率: 113.0592 cm^3
• 极化性: 43.238884 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: -3.04
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4