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

• ChemBase编号: 316341
• 分子式: C20H24N4O3S2
• 平均质量: 432.55956
• 单一同位素质量: 432.12898265
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nc(s2)C)C)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C20H24N4O3S2/c1-12-16(29-13(2)21-12)17(25)23-7-4-15(5-8-23)20(3)18(26)24(19(27)22-20)10-14-6-9-28-11-14/h6,9,11,15H,4-5,7-8,10H2,1-3H3,(H,22,27)
• InChIKey: BCYSJGFHLLFYIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.984334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5371445
• LogD (pH = 7.4): 1.5371227
• Log P: 1.5372356
• 摩尔折射率: 111.3553 cm^3
• 极化性: 42.21956 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.95
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4