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

• ChemBase编号: 347360
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(N2CC(C(=O)c3ccc(SC)cc3)CCC2)c(C(=O)OC)cccn1
• Canonical SMILES: COC(=O)c1cccnc1N1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C20H22N2O3S/c1-25-20(24)17-6-3-11-21-19(17)22-12-4-5-15(13-22)18(23)14-7-9-16(26-2)10-8-14/h3,6-11,15H,4-5,12-13H2,1-2H3
• InChIKey: BHMRHNNSOBOIFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.266481
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.013654
• LogD (pH = 7.4): 4.0722218
• Log P: 4.073026
• 摩尔折射率: 105.4724 cm^3
• 极化性: 39.84428 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.96
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6