4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-methyl-2-phenylpiperazine

• ChemBase编号: 599948
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCN(C(C2)c2ccccc2)C)c(cc1OC)F
• InChI: InChI=1S/C20H25FN2O2/c1-22-9-10-23(14-18(22)15-7-5-4-6-8-15)13-16-11-19(24-2)20(25-3)12-17(16)21/h4-8,11-12,18H,9-10,13-14H2,1-3H3
• InChIKey: UWUKUXAOAWFCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-methyl-2-phenylpiperazine
• IUPAC传统名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-methyl-2-phenylpiperazine
• 别名: 4-(2-fluoro-4,5-dimethoxybenzyl)-1-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8825242
• LogD (pH = 7.4): 2.6493769
• Log P: 3.3733618
• 摩尔折射率: 98.0764 cm^3
• 极化性: 37.973988 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.78
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5