N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 487287
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)N2CC(CSC)CCC2)ccc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1cccc(c1)N1C(=O)CN(C1=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-20-11-16(23)22(18(20)25)15-7-3-6-14(9-15)19-17(24)21-8-4-5-13(10-21)12-26-2/h3,6-7,9,13H,4-5,8,10-12H2,1-2H3,(H,19,24)
• InChIKey: AUFICQQCVHSRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.725515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4652027
• LogD (pH = 7.4): 1.4652008
• Log P: 1.4652028
• 摩尔折射率: 103.0733 cm^3
• 极化性: 38.797817 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.32
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4