1-{[2-(2-fluoro-5-methoxyphenyl)phenyl]methyl}piperazine

• ChemBase编号: 332547
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: c1(c2c(CN3CCNCC3)cccc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1ccccc1CN1CCNCC1)F
• InChI: InChI=1S/C18H21FN2O/c1-22-15-6-7-18(19)17(12-15)16-5-3-2-4-14(16)13-21-10-8-20-9-11-21/h2-7,12,20H,8-11,13H2,1H3
• InChIKey: XFIXJBMUDNZLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluoro-5-methoxyphenyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-{[2-(2-fluoro-5-methoxyphenyl)phenyl]methyl}piperazine
• 别名: 1-[(2'-fluoro-5'-methoxybiphenyl-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1763001
• LogD (pH = 7.4): 1.1592017
• Log P: 3.0109704
• 摩尔折射率: 87.1719 cm^3
• 极化性: 34.997543 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.34
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4