1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 702262
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: COc1cc(CN2CCN(CC2)C2CNCC2)c(cc1OC)F
• InChI: InChI=1S/C17H26FN3O2/c1-22-16-9-13(15(18)10-17(16)23-2)12-20-5-7-21(8-6-20)14-3-4-19-11-14/h9-10,14,19H,3-8,11-12H2,1-2H3
• InChIKey: PBMQQMKVQLSJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-(2-fluoro-4,5-dimethoxybenzyl)-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.205465
• LogD (pH = 7.4): -1.8943561
• Log P: 1.17292
• 摩尔折射率: 89.0846 cm^3
• 极化性: 34.716457 Å^3
• 极化表面积: 36.97 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -0.85
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 5