3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase编号: 640724
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(C(=O)C2CN(C(=O)c3c(nccc3)SC)CCC2)n(ccn1)C
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H20N4O2S/c1-20-10-8-18-15(20)14(22)12-5-4-9-21(11-12)17(23)13-6-3-7-19-16(13)24-2/h3,6-8,10,12H,4-5,9,11H2,1-2H3
• InChIKey: RXEMCCGKANCQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.689776
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7257817
• LogD (pH = 7.4): 1.7420367
• Log P: 1.7422485
• 摩尔折射率: 95.219 cm^3
• 极化性: 35.74491 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.08
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4