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

• ChemBase编号: 463983
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)C1CCOCC1)F)F
• InChI: InChI=1S/C17H24F2N2O2/c1-22-16-3-2-15(18)17(19)14(16)12-20-6-8-21(9-7-20)13-4-10-23-11-5-13/h2-3,13H,4-12H2,1H3
• InChIKey: CPZNOYBSAYITNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0752949
• LogD (pH = 7.4): 0.6639461
• Log P: 1.8506808
• 摩尔折射率: 86.0223 cm^3
• 极化性: 32.90782 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 2.83
• LOG S: -2.99
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4