1-(2-methyl-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 613799
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(CSC)CCC2)ccc1C
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C18H25N3O2S/c1-13-5-6-15(10-16(13)21-9-7-19-18(21)23)17(22)20-8-3-4-14(11-20)12-24-2/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: XOYZNQAXCTYWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-methyl-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[2-methyl-5-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)phenyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0636373
• LogD (pH = 7.4): 2.0636373
• Log P: 2.0636373
• 摩尔折射率: 98.6774 cm^3
• 极化性: 37.280186 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4