6-fluoro-2-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 647582
• 分子式: C21H28FN3
• 平均质量: 341.4655232
• 单一同位素质量: 341.22672613
• SMILES: N1(Cc2nc3c(cc(cc3)F)cc2)C(CCN2CCCC2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C21H28FN3/c22-18-7-9-21-17(15-18)6-8-19(23-21)16-25-13-2-1-5-20(25)10-14-24-11-3-4-12-24/h6-9,15,20H,1-5,10-14,16H2
• InChIKey: CTTWJLSHUFTWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 6-fluoro-2-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• 别名: 6-fluoro-2-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1203159
• LogD (pH = 7.4): 1.0549666
• Log P: 3.691006
• 摩尔折射率: 100.4539 cm^3
• 极化性: 40.313435 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.66
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5