6-fluoro-2-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline

• ChemBase编号: 689330
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: n1c2c(cc(cc2)F)ccc1CN1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C21H28FN3O/c22-18-6-8-21-17(13-18)5-7-19(23-21)14-25-11-4-12-26-20(16-25)15-24-9-2-1-3-10-24/h5-8,13,20H,1-4,9-12,14-16H2
• InChIKey: RVQJYNIPJJSJDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline
• IUPAC传统名: 6-fluoro-2-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline
• 别名: 6-fluoro-2-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7101
• LogD (pH = 7.4): 1.3349086
• Log P: 3.066708
• 摩尔折射率: 101.9874 cm^3
• 极化性: 40.983013 Å^3
• 极化表面积: 28.6 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: 3.67
• LOG S: -3.93
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4