8-fluoro-2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 550335
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3nc4c(F)cccc4cc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C26H31FN4O/c1-32-25-10-3-2-9-24(25)31-16-14-30(15-17-31)22-7-5-13-29(19-22)18-21-12-11-20-6-4-8-23(27)26(20)28-21/h2-4,6,8-12,22H,5,7,13-19H2,1H3
• InChIKey: HZYWYIGCUCMWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 8-fluoro-2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline
• 别名: 8-fluoro-2-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.690651
• LogD (pH = 7.4): 3.4889333
• Log P: 4.3612485
• 摩尔折射率: 126.4583 cm^3
• 极化性: 49.876377 Å^3
• 极化表面积: 31.84 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: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.56
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4