5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine-2,4-diol

• ChemBase编号: 599574
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(cc(nc1)O)O
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H20N2O3S/c1-12-4-2-3-5-16(12)24-13-6-8-20(9-7-13)18(23)14-11-19-17(22)10-15(14)21/h2-5,10-11,13H,6-9H2,1H3,(H2,19,21,22)
• InChIKey: HNKURCYATVXKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine-2,4-diol
• IUPAC传统名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine-2,4-diol
• 别名: 5-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.805601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4346447
• LogD (pH = 7.4): 3.4184911
• Log P: 3.4348578
• 摩尔折射率: 96.4677 cm^3
• 极化性: 36.3671 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.21
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3