5-methyl-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 386143
• 分子式: C19H22N4O3S3
• 平均质量: 450.59798
• 单一同位素质量: 450.08540358
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc(sc2)SC)CC1)C)Cc1cscc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C19H22N4O3S3/c1-19(16(25)23(17(26)21-19)9-12-5-8-28-10-12)13-3-6-22(7-4-13)15(24)14-11-29-18(20-14)27-2/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3,(H,21,26)
• InChIKey: ZKEVJIKDCQMGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.740348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8486762
• LogD (pH = 7.4): 2.8484826
• Log P: 2.8486788
• 摩尔折射率: 114.3992 cm^3
• 极化性: 43.624233 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -6.33
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4