({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(8-fluoroquinolin-2-yl)methyl](2-methoxyethyl)amine

• ChemBase编号: 599722
• 分子式: C26H31F2N3O
• 平均质量: 439.5406464
• 单一同位素质量: 439.24351907
• SMILES: n1c2c(F)cccc2ccc1CN(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1ccc2c(n1)c(F)ccc2)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H31F2N3O/c1-32-16-15-31(19-23-10-9-21-6-4-8-25(28)26(21)29-23)17-20-11-13-30(14-12-20)18-22-5-2-3-7-24(22)27/h2-10,20H,11-19H2,1H3
• InChIKey: CSARVOSPTFWIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(8-fluoroquinolin-2-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(8-fluoroquinolin-2-yl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-[(8-fluoro-2-quinolinyl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56562734
• LogD (pH = 7.4): 2.8808072
• Log P: 4.6040773
• 摩尔折射率: 124.3578 cm^3
• 极化性: 49.109882 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -3.18
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8