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

• ChemBase编号: 531598
• 分子式: C21H24F2N2O
• 平均质量: 358.4248664
• 单一同位素质量: 358.18566984
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)C1Cc2c(C1)cccc2)F)F
• InChI: InChI=1S/C21H24F2N2O/c1-26-20-7-6-19(22)21(23)18(20)14-24-8-10-25(11-9-24)17-12-15-4-2-3-5-16(15)13-17/h2-7,17H,8-14H2,1H3
• InChIKey: UARKFQWCHJVJTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2220848
• LogD (pH = 7.4): 2.9884706
• Log P: 4.0022845
• 摩尔折射率: 99.8942 cm^3
• 极化性: 37.91481 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.57
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4