1-{1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 446787
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(nc2c(c(c1)C)cc(SC)cc2)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: CSc1ccc2c(c1)c(C)cc(n2)N1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C21H29N3OS/c1-15-13-21(22-20-4-3-18(26-2)14-19(15)20)24-9-5-16(6-10-24)23-11-7-17(25)8-12-23/h3-4,13-14,16-17,25H,5-12H2,1-2H3
• InChIKey: OERVKHFDFAENOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[4-methyl-6-(methylthio)-2-quinolinyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7718489
• LogD (pH = 7.4): 1.5340167
• Log P: 3.319906
• 摩尔折射率: 111.6969 cm^3
• 极化性: 43.860622 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.4
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3