1-(2-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one

• ChemBase编号: 555360
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C20H26N2O3S/c1-26-17-9-3-2-8-16(17)20(25)15-7-6-12-21(13-15)19(24)14-22-11-5-4-10-18(22)23/h2-3,8-9,15H,4-7,10-14H2,1H3
• InChIKey: VNNHCBKUVLXOCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.089231
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8185025
• LogD (pH = 7.4): 1.8185025
• Log P: 1.8185025
• 摩尔折射率: 104.2597 cm^3
• 极化性: 40.175453 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.28
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4