4-methyl-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 587199
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC2CCN(CC2)CCSC)ccc1C
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H28N4O2S/c1-14-3-4-15(13-17(14)23-10-7-20-19(23)25)18(24)21-16-5-8-22(9-6-16)11-12-26-2/h3-4,13,16H,5-12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: FMWBVTLHOFYPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.901725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8247685
• LogD (pH = 7.4): -0.11940329
• Log P: 1.2005409
• 摩尔折射率: 107.2346 cm^3
• 极化性: 40.64791 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.52
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6