4-hydroxy-2-({3-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)quinoline-6-carboxamide

• ChemBase编号: 498972
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c12c(nc(cc2O)CN2CC(CSC)CCC2)ccc(c1)C(=O)N
• Canonical SMILES: CSCC1CCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C18H23N3O2S/c1-24-11-12-3-2-6-21(9-12)10-14-8-17(22)15-7-13(18(19)23)4-5-16(15)20-14/h4-5,7-8,12H,2-3,6,9-11H2,1H3,(H2,19,23)(H,20,22)
• InChIKey: CYBHJWBJXVIYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-({3-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-({3-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)quinoline-6-carboxamide
• 别名: 4-hydroxy-2-({3-[(methylthio)methyl]piperidin-1-yl}methyl)quinoline-6-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.70117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04077574
• LogD (pH = 7.4): 1.6885365
• Log P: 2.1594398
• 摩尔折射率: 98.1822 cm^3
• 极化性: 38.968887 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.35
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5