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

• ChemBase编号: 593232
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H30FN3O/c1-28-21-8-4-6-19(16-21)17-25-11-5-7-20(18-25)26-12-14-27(15-13-26)23-10-3-2-9-22(23)24/h2-4,6,8-10,16,20H,5,7,11-15,17-18H2,1H3
• InChIKey: NFBJVTMDKGPPAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9380104
• LogD (pH = 7.4): 2.647673
• Log P: 4.1221223
• 摩尔折射率: 113.0592 cm^3
• 极化性: 43.24123 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: 4.14
• LOG S: -2.9
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4