1-(2,3-dihydro-1H-inden-2-yl)-4-[(5-fluoro-2-methylphenyl)methyl]piperazine

• ChemBase编号: 564334
• 分子式: C21H25FN2
• 平均质量: 324.4350032
• 单一同位素质量: 324.20017703
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2c(ccc(c2)F)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H25FN2/c1-16-6-7-20(22)12-19(16)15-23-8-10-24(11-9-23)21-13-17-4-2-3-5-18(17)14-21/h2-7,12,21H,8-11,13-15H2,1H3
• InChIKey: KQAYTTYJKFBJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(5-fluoro-2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(5-fluoro-2-methylphenyl)methyl]piperazine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(5-fluoro-2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5118995
• LogD (pH = 7.4): 3.220745
• Log P: 4.5306754
• 摩尔折射率: 98.2558 cm^3
• 极化性: 37.520172 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.72
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3