1-(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 444353
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(CSC)CCC2)cc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C17H21N3O3S/c1-24-11-12-3-2-8-19(9-12)16(22)13-4-6-14(7-5-13)20-10-15(21)18-17(20)23/h4-7,12H,2-3,8-11H2,1H3,(H,18,21,23)
• InChIKey: LIPZTXRHFVBMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}phenyl)imidazolidine-2,4-dione
• 别名: 1-[4-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)phenyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1878849
• LogD (pH = 7.4): 1.1788062
• Log P: 1.1880021
• 摩尔折射率: 93.7153 cm^3
• 极化性: 35.618 Å^3
• 极化表面积: 69.72 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: 0.17
• LOG S: -3.19
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4