1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 357550
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H25FN2O2/c1-24-19-8-4-6-17(20(19)25-2)15-23-11-9-22(10-12-23)14-16-5-3-7-18(21)13-16/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: PHBVVWWALWFYMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-(2,3-dimethoxybenzyl)-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.32581
• LogD (pH = 7.4): 2.9617102
• Log P: 3.3135946
• 摩尔折射率: 98.4062 cm^3
• 极化性: 37.97481 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -1.61
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4