2-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}quinolin-4-ol

• ChemBase编号: 526520
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: n1c(cc(c2c1cccc2)O)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)cccc2)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H30FN3O/c1-28(18-22-16-25(30)23-4-2-3-5-24(23)27-22)17-20-11-14-29(15-12-20)13-10-19-6-8-21(26)9-7-19/h2-9,16,20H,10-15,17-18H2,1H3,(H,27,30)
• InChIKey: VMCRVRYVBUVJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}quinolin-4-ol
• 别名: 2-{[({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.194814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0256689
• LogD (pH = 7.4): 2.153279
• Log P: 4.1004605
• 摩尔折射率: 119.8338 cm^3
• 极化性: 47.478645 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -4.25
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7