5-(1-cyclohexanecarbonylpiperidin-4-yl)-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 341918
• 分子式: C24H35N3O3S
• 平均质量: 445.618
• 单一同位素质量: 445.239913
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2CCCCC2)CC1)CC(C)C)Cc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)Cc1cccs1)C1CCN(CC1)C(=O)C1CCCCC1)C
• InChI: InChI=1S/C24H35N3O3S/c1-17(2)15-24(22(29)27(23(30)25-24)16-20-9-6-14-31-20)19-10-12-26(13-11-19)21(28)18-7-4-3-5-8-18/h6,9,14,17-19H,3-5,7-8,10-13,15-16H2,1-2H3,(H,25,30)
• InChIKey: WWUBKEOPDOFNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclohexanecarbonylpiperidin-4-yl)-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-cyclohexanecarbonylpiperidin-4-yl)-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(cyclohexylcarbonyl)-4-piperidinyl]-5-isobutyl-3-(2-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.544332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.137444
• LogD (pH = 7.4): 4.137415
• Log P: 4.137446
• 摩尔折射率: 121.32 cm^3
• 极化性: 47.274963 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.68
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5