methyl 5-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 477298
• 分子式: C19H25NO4S
• 平均质量: 363.4711
• 单一同位素质量: 363.15042929
• SMILES: N1(C(=O)CCCC(=O)OC)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C19H25NO4S/c1-24-18(22)11-5-10-17(21)20-12-6-7-14(13-20)19(23)15-8-3-4-9-16(15)25-2/h3-4,8-9,14H,5-7,10-13H2,1-2H3
• InChIKey: OXLXHXWISWLDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[2-(methylthio)benzoyl]-1-piperidinyl}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 16.090027
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4438634
• LogD (pH = 7.4): 2.4438636
• Log P: 2.4438636
• 摩尔折射率: 99.3266 cm^3
• 极化性: 38.624203 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.61
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6