2-(3-methoxyphenyl)-3-[(3-methoxypiperidin-1-yl)methyl]-7-(methylsulfanyl)quinoline

• ChemBase编号: 321514
• 分子式: C24H28N2O2S
• 平均质量: 408.55632
• 单一同位素质量: 408.18714915
• SMILES: n1c(c(cc2c1cc(SC)cc2)CN1CC(OC)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COC1CCCN(C1)Cc1cc2ccc(cc2nc1c1cccc(c1)OC)SC
• InChI: InChI=1S/C24H28N2O2S/c1-27-20-7-4-6-18(13-20)24-19(15-26-11-5-8-21(16-26)28-2)12-17-9-10-22(29-3)14-23(17)25-24/h4,6-7,9-10,12-14,21H,5,8,11,15-16H2,1-3H3
• InChIKey: WNJZIWJHFPFZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-3-[(3-methoxypiperidin-1-yl)methyl]-7-(methylsulfanyl)quinoline
• IUPAC传统名: 2-(3-methoxyphenyl)-3-[(3-methoxypiperidin-1-yl)methyl]-7-(methylsulfanyl)quinoline
• 别名: 2-(3-methoxyphenyl)-3-[(3-methoxy-1-piperidinyl)methyl]-7-(methylthio)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7877499
• LogD (pH = 7.4): 3.3757427
• Log P: 4.994508
• 摩尔折射率: 120.763 cm^3
• 极化性: 49.782867 Å^3
• 极化表面积: 34.59 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: 0
• Log P: 3.81
• LOG S: -4.42
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6