1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 522718
• 分子式: C16H23F2N3O
• 平均质量: 311.3701264
• 单一同位素质量: 311.18091881
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)C1CNCC1)F)F
• InChI: InChI=1S/C16H23F2N3O/c1-22-15-3-2-14(17)16(18)13(15)11-20-6-8-21(9-7-20)12-4-5-19-10-12/h2-3,12,19H,4-11H2,1H3
• InChIKey: HVQFNVKODAEDRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5335622
• LogD (pH = 7.4): -1.5546149
• Log P: 1.4732932
• 摩尔折射率: 82.8378 cm^3
• 极化性: 31.87772 Å^3
• 极化表面积: 27.74 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -0.88
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 4