methyl 6-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}pyrazine-2-carboxylate

• ChemBase编号: 638730
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1c(C(=O)OC)cncc1N1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: COC(=O)c1cncc(n1)N1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C19H21N3O3S/c1-25-19(24)16-10-20-11-17(21-16)22-9-3-4-14(12-22)18(23)13-5-7-15(26-2)8-6-13/h5-8,10-11,14H,3-4,9,12H2,1-2H3
• InChIKey: LFTYDTAUWXSYTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.266144
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0412035
• LogD (pH = 7.4): 3.041204
• Log P: 3.041204
• 摩尔折射率: 102.9435 cm^3
• 极化性: 38.97051 Å^3
• 极化表面积: 72.39 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: 3.03
• LOG S: -4.5
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6