8-chloro-2-{[({1-[ethyl(methyl)amino]cyclopentyl}methyl)amino]methyl}quinolin-4-ol

• ChemBase编号: 771101
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c12c(c(cc(n1)CNCC1(N(CC)C)CCCC1)O)cccc2Cl
• Canonical SMILES: CCN(C1(CNCc2cc(O)c3c(n2)c(Cl)ccc3)CCCC1)C
• InChI: InChI=1S/C19H26ClN3O/c1-3-23(2)19(9-4-5-10-19)13-21-12-14-11-17(24)15-7-6-8-16(20)18(15)22-14/h6-8,11,21H,3-5,9-10,12-13H2,1-2H3,(H,22,24)
• InChIKey: ZHTCDZCRHJDDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[({1-[ethyl(methyl)amino]cyclopentyl}methyl)amino]methyl}quinolin-4-ol
• IUPAC传统名: 8-chloro-2-{[({1-[ethyl(methyl)amino]cyclopentyl}methyl)amino]methyl}quinolin-4-ol
• 别名: 8-chloro-2-{[({1-[ethyl(methyl)amino]cyclopentyl}methyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.1790285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20387521
• LogD (pH = 7.4): 1.3504155
• Log P: 3.1906767
• 摩尔折射率: 98.5613 cm^3
• 极化性: 40.18766 Å^3
• 极化表面积: 48.39 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: 3.97
• LOG S: -4.12
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6