2,6-dimethoxy-3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 352158
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(SC)cc3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C21H24N2O4S/c1-26-18-11-10-17(20(22-18)27-2)21(25)23-12-4-5-15(13-23)19(24)14-6-8-16(28-3)9-7-14/h6-11,15H,4-5,12-13H2,1-3H3
• InChIKey: BWXARFRMHAKYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2,6-dimethoxy-3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}pyridine
• 别名: {1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.390923
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5386095
• LogD (pH = 7.4): 3.5386126
• Log P: 3.5386126
• 摩尔折射率: 111.1302 cm^3
• 极化性: 42.17484 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.86
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 3