6-fluoro-2-[({[1-(methoxymethyl)cyclopentyl]methyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 471929
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: c12c(nc(cc1O)CNCC1(COC)CCCC1)ccc(c2)F
• Canonical SMILES: COCC1(CNCc2cc(O)c3c(n2)ccc(c3)F)CCCC1
• InChI: InChI=1S/C18H23FN2O2/c1-23-12-18(6-2-3-7-18)11-20-10-14-9-17(22)15-8-13(19)4-5-16(15)21-14/h4-5,8-9,20H,2-3,6-7,10-12H2,1H3,(H,21,22)
• InChIKey: RGUDKSHKEPIKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[({[1-(methoxymethyl)cyclopentyl]methyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-[({[1-(methoxymethyl)cyclopentyl]methyl}amino)methyl]quinolin-4-ol
• 别名: 6-fluoro-2-[({[1-(methoxymethyl)cyclopentyl]methyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.96089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25231877
• LogD (pH = 7.4): 1.9394255
• Log P: 2.865952
• 摩尔折射率: 86.9704 cm^3
• 极化性: 35.253 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -3.35
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6