1-[({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amino)methyl]cyclohexan-1-ol

• ChemBase编号: 483780
• 分子式: C22H26N2OS
• 平均质量: 366.51964
• 单一同位素质量: 366.17658446
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCC1(O)CCCCC1)c1sccc1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CNCC1(O)CCCCC1
• InChI: InChI=1S/C22H26N2OS/c1-16-7-5-8-17-13-18(14-23-15-22(25)10-3-2-4-11-22)21(24-20(16)17)19-9-6-12-26-19/h5-9,12-13,23,25H,2-4,10-11,14-15H2,1H3
• InChIKey: WJWTVYZSFVMPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amino)methyl]cyclohexan-1-ol
• IUPAC传统名: 1-[({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amino)methyl]cyclohexan-1-ol
• 别名: 1-[({[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}amino)methyl]cyclohexanol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 14.421418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8495003
• LogD (pH = 7.4): 2.7938173
• Log P: 5.0458317
• 摩尔折射率: 107.1187 cm^3
• 极化性: 44.55737 Å^3
• 极化表面积: 45.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 5.01
• LOG S: -4.75
• 极化表面积: 45.15 Å^2