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

• ChemBase编号: 390874
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H21N3O3S/c1-11-4-2-3-5-14(11)24-12-6-8-20(9-7-12)15(21)10-13-16(22)19-17(23)18-13/h2-5,12-13H,6-10H2,1H3,(H2,18,19,22,23)
• InChIKey: FOSHDUDXUCLANO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.628579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8610745
• LogD (pH = 7.4): 0.85857755
• Log P: 0.86110646
• 摩尔折射率: 92.6105 cm^3
• 极化性: 35.754936 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.41
• LOG S: -2.94
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4