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

• ChemBase编号: 744147
• 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(Sc2cc(ccc2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C17H21N3O3S/c1-11-3-2-4-13(9-11)24-12-5-7-20(8-6-12)15(21)10-14-16(22)19-17(23)18-14/h2-4,9,12,14H,5-8,10H2,1H3,(H2,18,19,22,23)
• InChIKey: DRNUPGAZASYNJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.628725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8610745
• LogD (pH = 7.4): 0.8585784
• Log P: 0.86110646
• 摩尔折射率: 92.6105 cm^3
• 极化性: 35.7547 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