1,3-dimethyl-5-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 444546
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCC(Sc2cc(ccc2)C)CC1)C)C
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-13-5-4-6-15(11-13)26-14-7-9-22(10-8-14)17(23)12-16-18(24)21(3)19(25)20(16)2/h4-6,11,14,16H,7-10,12H2,1-3H3
• InChIKey: CVOKIOIHOSQNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-(2-{4-[(3-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.185197
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3084586
• LogD (pH = 7.4): 1.3084586
• Log P: 1.3084586
• 摩尔折射率: 102.4039 cm^3
• 极化性: 39.425602 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.41
• LOG S: -3.14
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4