5-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 331472
• 分子式: C25H36N4O4S
• 平均质量: 488.64274
• 单一同位素质量: 488.24572665
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(sc2)C(=O)C)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C25H36N4O4S/c1-4-10-25(23(32)29(24(33)26-25)14-9-20-6-5-11-27(20)3)19-7-12-28(13-8-19)22(31)18-15-21(17(2)30)34-16-18/h15-16,19-20H,4-14H2,1-3H3,(H,26,33)
• InChIKey: GYZKQDVVCWNDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(5-acetyl-3-thienyl)carbonyl]-4-piperidinyl}-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.249779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2242831
• LogD (pH = 7.4): 0.37650564
• Log P: 1.9684422
• 摩尔折射率: 132.1256 cm^3
• 极化性: 50.542385 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.71
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 6