1-[({[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}amino)methyl]cyclohexan-1-ol

• ChemBase编号: 705176
• 分子式: C21H23ClN2OS
• 平均质量: 386.93812
• 单一同位素质量: 386.12196205
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)Cl)CNCC1(O)CCCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNCC1(O)CCCCC1)c1cscc1
• InChI: InChI=1S/C21H23ClN2OS/c22-18-5-4-15-10-17(12-23-14-21(25)7-2-1-3-8-21)20(24-19(15)11-18)16-6-9-26-13-16/h4-6,9-11,13,23,25H,1-3,7-8,12,14H2
• InChIKey: GDJBMRYJPXYJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}amino)methyl]cyclohexan-1-ol
• IUPAC传统名: 1-[({[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}amino)methyl]cyclohexan-1-ol
• 别名: 1-[({[7-chloro-2-(3-thienyl)-3-quinolinyl]methyl}amino)methyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.421417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9435577
• LogD (pH = 7.4): 2.8889453
• Log P: 5.139749
• 摩尔折射率: 107.0982 cm^3
• 极化性: 44.58832 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.07
• LOG S: -5.65
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5