1-[({[7-methoxy-2-(thiomorpholin-4-yl)quinolin-3-yl]methyl}amino)methyl]cyclohexan-1-ol

• ChemBase编号: 383911
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c1(nc2c(cc1CNCC1(O)CCCCC1)ccc(c2)OC)N1CCSCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCC1(O)CCCCC1)N1CCSCC1
• InChI: InChI=1S/C22H31N3O2S/c1-27-19-6-5-17-13-18(15-23-16-22(26)7-3-2-4-8-22)21(24-20(17)14-19)25-9-11-28-12-10-25/h5-6,13-14,23,26H,2-4,7-12,15-16H2,1H3
• InChIKey: BOEHDNQCAFGKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({[7-methoxy-2-(thiomorpholin-4-yl)quinolin-3-yl]methyl}amino)methyl]cyclohexan-1-ol
• IUPAC传统名: 1-[({[7-methoxy-2-(thiomorpholin-4-yl)quinolin-3-yl]methyl}amino)methyl]cyclohexan-1-ol
• 别名: 1-[({[7-methoxy-2-(4-thiomorpholinyl)-3-quinolinyl]methyl}amino)methyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.421294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54220706
• LogD (pH = 7.4): 2.0013502
• Log P: 3.6281755
• 摩尔折射率: 116.9888 cm^3
• 极化性: 46.45262 Å^3
• 极化表面积: 57.62 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: 4.87
• LOG S: -4.36
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 5